CSIR CIMAP AROMA | Compound Details

Indole Details

: IUPAC Name

1H-indole

:Chemical Class

Alcohol

:CAS Registry Number

120-72-9

:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID	798
Molecular Weight (mg/mol)	117.148
Molecular Formula	C8H7N
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
IUPAC Name	1H-indole
Canonical SMILES	c2ccc1[nH]ccc1c2
PUBCHEM IUPAC INCHIKEY	SIKJAQJRHWYJAI-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure	-2.284

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	15.8
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	2.123
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Single-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Single-Carcinogen
Ames Prediction	Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	0.391662 g/kg_body_weight
Ocular Irritancy	Severe
Hepatotoxic#Prediction	1
Effected Human Genes	TDO2,IDO1,MAOA,INMT,CCBL1,ADA,DDC,CYP1A1,ALDH9A1,ALDH7A1,ALDH1A3,ALDH2,ALDH1B1,ALDH3A2,TYR,CYP1A2,CDK2,ESR1,HTR3A,SP1,CYP1B1,WARS,WARS2,PPARG,PYGL

Ecological Information

Aerobic Biodegradability Prediction	Non-Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Mild
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Serial No.	Cas No	Gene Symbol	Organism	Interaction	Interaction Actions	PubMed Id
1	120-72-9	AHR	Homo sapiens	indole binds to and results in increased activity of AHR protein	affects^binding\|increases^activity	28186253
2	120-72-9	AHR	Homo sapiens	indole binds to and results in increased activity of AHR protein	affects^binding\|increases^activity	28186253
3	120-72-9	AHR	Homo sapiens	indole binds to and results in increased activity of AHR protein	affects^binding\|increases^activity	28186253
4	120-72-9	AHR	Homo sapiens	indole results in increased activity of [AHR protein binds to ARNT protein]	affects^binding\|increases^activity	9407059
5	120-72-9	AHR	Homo sapiens	indole results in increased activity of [AHR protein binds to ARNT protein]	affects^binding\|increases^activity	9407059
6	120-72-9	AHR	Homo sapiens	indole results in increased activity of [AHR protein binds to ARNT protein]	affects^binding\|increases^activity	9407059
7	120-72-9	AHR1A	Danio rerio	indole binds to and results in increased activity of AHR1A protein	affects^binding\|increases^activity	28186253
8	120-72-9	AHR1A	Danio rerio	indole binds to and results in increased activity of AHR1A protein	affects^binding\|increases^activity	28186253
9	120-72-9	AHR1A	Danio rerio	indole binds to and results in increased activity of AHR1A protein	affects^binding\|increases^activity	28186253
10	120-72-9	AHR1B	Danio rerio	indole binds to and results in increased activity of AHR1B protein	affects^binding\|increases^activity	28186253
11	120-72-9	AHR1B	Danio rerio	indole binds to and results in increased activity of AHR1B protein	affects^binding\|increases^activity	28186253
12	120-72-9	AHR1B	Danio rerio	indole binds to and results in increased activity of AHR1B protein	affects^binding\|increases^activity	28186253
13	120-72-9	AHR2	Danio rerio	indole binds to and results in increased activity of AHR2 protein	affects^binding\|increases^activity	28186253
14	120-72-9	AHR2	Danio rerio	indole binds to and results in increased activity of AHR2 protein	affects^binding\|increases^activity	28186253
15	120-72-9	AHR2	Danio rerio	indole binds to and results in increased activity of AHR2 protein	affects^binding\|increases^activity	28186253
16	120-72-9	CAT	Bos taurus	indole results in decreased activity of CAT protein	decreases^activity	16079130
17	120-72-9	CAT	Bos taurus	indole results in decreased activity of CAT protein	decreases^activity	16079130
18	120-72-9	CAT	Bos taurus	indole results in decreased activity of CAT protein	decreases^activity	16079130
19	120-72-9	CYP1A	Danio rerio	indole results in increased expression of CYP1A mRNA	increases^expression	28186253
20	120-72-9	CYP1A	Danio rerio	indole results in increased expression of CYP1A mRNA	increases^expression	28186253
21	120-72-9	CYP1A	Danio rerio	indole results in increased expression of CYP1A mRNA	increases^expression	28186253
22	120-72-9	EPO	Rattus norvegicus	indole inhibits the reaction [cobaltous chloride results in increased expression of EPO mRNA]	decreases^reaction\|increases^expression	21863063
23	120-72-9	EPO	Rattus norvegicus	indole inhibits the reaction [cobaltous chloride results in increased expression of EPO mRNA]	decreases^reaction\|increases^expression	21863063
24	120-72-9	EPO	Rattus norvegicus	indole inhibits the reaction [cobaltous chloride results in increased expression of EPO mRNA]	decreases^reaction\|increases^expression	21863063
25	120-72-9	EPO	Rattus norvegicus	indole inhibits the reaction [cobaltous chloride results in increased expression of EPO protein]	decreases^reaction\|increases^expression	21863063
26	120-72-9	EPO	Rattus norvegicus	indole inhibits the reaction [cobaltous chloride results in increased expression of EPO protein]	decreases^reaction\|increases^expression	21863063
27	120-72-9	EPO	Rattus norvegicus	indole inhibits the reaction [cobaltous chloride results in increased expression of EPO protein]	decreases^reaction\|increases^expression	21863063
28	120-72-9	MC1R	Homo sapiens	indole analog binds to MC1R protein	affects^binding	11909711
29	120-72-9	MC1R	Homo sapiens	indole analog binds to MC1R protein	affects^binding	11909711
30	120-72-9	MC1R	Homo sapiens	indole analog binds to MC1R protein	affects^binding	11909711
31	120-72-9	MC3R	Homo sapiens	indole analog binds to MC3R protein	affects^binding	11909711
32	120-72-9	MC3R	Homo sapiens	indole analog binds to MC3R protein	affects^binding	11909711
33	120-72-9	MC3R	Homo sapiens	indole analog binds to MC3R protein	affects^binding	11909711
34	120-72-9	MC4R	Homo sapiens	indole analog binds to MC4R protein	affects^binding	11909711
35	120-72-9	MC4R	Homo sapiens	indole analog binds to MC4R protein	affects^binding	11909711
36	120-72-9	MC4R	Homo sapiens	indole analog binds to MC4R protein	affects^binding	11909711
37	120-72-9	MC5R	Homo sapiens	indole analog binds to MC5R protein	affects^binding	11909711
38	120-72-9	MC5R	Homo sapiens	indole analog binds to MC5R protein	affects^binding	11909711
39	120-72-9	MC5R	Homo sapiens	indole analog binds to MC5R protein	affects^binding	11909711
40	120-72-9	PTGES		indole analog results in decreased activity of PTGES protein	decreases^activity	21323313
41	120-72-9	PTGES		indole analog results in decreased activity of PTGES protein	decreases^activity	21323313
42	120-72-9	PTGES		indole analog results in decreased activity of PTGES protein	decreases^activity	21323313