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Indole

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: Indole
IUPAC Name: 1H-indole
Molecular Formula: C8H7N
SMILES: C1=CC=C2C(=C1)C=CN2
Inchi: 1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
Inchi Key: SIKJAQJRHWYJAI-UHFFFAOYSA-N
Cas No: 120-72-9

Functional Group

Bicyclic
N-Compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 798
Zinc: ZINC14516984
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 117.15
Mass (g/mol) 117.058
Molar Refractivity 38.30
Net Charge
HBD 1
HBA 0
Rt Bonds 0
Rings 2
TPSA 15.79
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 9
Melting Point (°C) 51.00 to 54.00
Boiling Point (°C@760.00mm Hg) 253.00 to 254.00
Vapor Pressure (mmHg@25.00 °C) 0.0122
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.168
iLOGP 1.43
XLOGP3 2.05
WLOGP 2.17
MLOGP 1.57
ESOL Log S -2.60
ESOL Solubility (mg/ml) 0.296
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.01
Ali Solubility (mg/ml) 1.14
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.23
Silicos-IT Solubility (mg/ml) 0.07
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.617
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.016
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0