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3-Methylindole

Odors

Receptor Interaction

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

Odor Profile

Strength: very high

General Information

Common Name: 3-Methylindole
IUPAC Name: 3-methyl-1H-indole
Molecular Formula: C9H9N
SMILES: CC1=CNC2=CC=CC=C12
Inchi: 1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
Inchi Key: ZFRKQXVRDFCRJG-UHFFFAOYSA-N
Cas No: 83-34-1

Functional Group

Bicyclic
N-Compounds

Drug Likeness

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

Cross References

PubChem: 6736
Zinc: ZINC897468
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 131.17
Mass (g/mol) 131.073
Molar Refractivity 43.26
Net Charge
HBD 1
HBA 0
Rt Bonds 0
Rings 2
TPSA 15.79
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 9
Melting Point (°C) 95.00 to 97.00
Boiling Point (°C@760.00mm Hg) 265.00 to 266.00
Vapor Pressure (mmHg@25.00 °C) 265.00to266.00
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 2.476
iLOGP 1.65
XLOGP3 2.31
WLOGP 2.48
MLOGP 1.89
ESOL Log S -2.77
ESOL Solubility (mg/ml) 0.22
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.28
Ali Solubility (mg/ml) 0.69
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.63
Silicos-IT Solubility (mg/ml) 0.03
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) -5.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.834
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.605
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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