CSIR CIMAP AROMA | About Table Headings

About Chemical and Physical Properties Table Headings

The Chemical and Physical Properties specifications used for describing a molecule have been tabulated with specific terms and their respective descriptions in detail. The following table outlines, what the each specification includes. The left column having headings and the right column showing the information related to the parameters.

Physical and Chemical properties

PUBCHEM ID	The PubChem molecule Unique ID.
Molecular Weight (mg/mol)	The chemical molecular weight
Molecular Formula	The empirical formula
Hydrogen Bond Donor Count	Number of H-Bond donor
Hydrogen Bond Acceptor Count	Number of H-Bond acceptor
Rotatable Bond Count	Number of rotatable bond present in compound
IUPAC Name	International Union of Pure and Applied Chemistry name of compound
Fragrance	Description of the fragrance and odour of compound
Compound Smile	CC1=CCC(C1(C)C)CC=O
PUBCHEM IUPAC INCHIKEY	PubChem International Chemical Identifier of compound
ADMET Solubility Level	Key to aqueous solubility levels (ADMET_Solubility_Level) 1= very low; 2= low; 3= good
Vapour Pressure (log10(mmhg))	The high vapour pressure results from a low boiling point, which causes large numbers of molecules to evaporate or sublimate from the liquid or solid form of the compound and enter the surrounding air, a trait known as volatility.

Absorption and Metabolism information

PUBCHEM XLOGP3 AA	PubChem Water-octanol partition coefficient of compound
PUBCHEM CACTVS TPSA	PubChem topological polar surface area
ADMET BBB Level	Blood Brain Barrier: 0= very high; 1= high; 2= medium; 3= low
ADMET Absorption Level	Predicts Human Intestinal Absorption (HIA) after oral administration and reports a classification of absorption level: 0=Good; 1=Moderate; 2=Low; 3 =Very low
ADMET EXT PPB#Prediction	Predicts whether or not a compound is likely to be highly bound to carrier proteins in the blood. 0=False; 1=True;
ADMET AlogP98	Predicts human intestinal absorption (HIA) after oral administration. 0=ADMET_Absorption_T2_2D < 6.1261 (inside 95%) Good absorption; 1=6.1261 ≤ ADMET_Absorption_T2_2D < 9.6026 (inside 99%) Moderate absorption; 2=9.6026 < ADMET_Absorption_T2_2D (outside 99%) Low absorption; 3=ADMET_PSA_2D ≥ 150.0 or ADMET_AlogP98 ≤ -2.0 or ADMET_AlogP98 ≥ 7.0 Very low absorption.
ADMET EXT CYP2D6#Prediction	The cytochrome P450 2D6 inhibition

Toxicological Information

TOPKAT Mouse Female FDA	US FDA rodent carcinogenicity of female mouse (Carcinogen vs. Non-carcinogen).
TOPKAT Mouse Male FDA	US FDA rodent carcinogenicity of male mouse (Carcinogen vs. Non-carcinogen).
TOPKAT Rat Female FDA	US FDA rodent carcinogenicity of female rat- (Carcinogen vs. Non-carcinogen).
TOPKAT Rat Male FDA	US FDA rodent carcinogenicity of male rat (Carcinogen vs. Non-carcinogen).
TOPKAT Ames Prediction	Prediction of Ames mutagenicity (Non-Mutagen vs. Mutagen)
TOPKAT DTP Prediction	Developmental Toxicity Potential. (Toxic vs Non-Toxic)
TOPKAT Rat Oral LD50	Median lethal dose measure of a toxin, radiation, or pathogen in Rat.
TOPKAT Skin Irritancy	Measure of Skin irritancy (Mild, Moderate, Severe, None)
TOPKAT Ocular Irritancy	Measure of Ocular irritancy (Mild, Moderate, Severe, None)
ADMET EXT Hepatotoxic#Prediction	Predicts the occurrence of dose-dependent human hepatoxicity.
Effected Human Genes	Human Genes which are affected by compound activity

Ecological Information

TOPKAT Aerobic Biodegradability Prediction	Aerobic Biodegradability in measure of (Degeradable and Non-Degeradatble)

Hazard(s) Identification

Physical hazards	It is to determine if a chemical is hazardous pursuant to the Hazard Communication standard HCS.
Health hazards	It is to determine if a chemical is hazardous (i.e., having carcinogenicity or sensitization property).
Environmental hazards	It is to determine whether the chemical is good or bad for environment.

Reference:

1. ADMET proterties were calculated by TOPKAT module of Discovery Studio v3.5 software (Accelrys, USA).

2. Bolton E, Wang Y, Thiessen PA, Bryant SH. PubChem: Integrated Platform of Small Molecules and Biological Activities. Chapter 12 IN Wheeler RA and Spellmeyer DC, eds. Annual Reports in Computational Chemistry, Volume 4. Oxford, UK: Elsevier, 2008, pp. 217-241. doi:10.1016/S1574-1400(08)00012-1.