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Indole-3-acetic acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Indole-3-acetic acid
IUPAC Name: 2-(1H-indol-3-yl)acetic acid
Molecular Formula: C10H9NO2
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Inchi: 1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
Inchi Key: SEOVTRFCIGRIMH-UHFFFAOYSA-N
Cas No: 87-51-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 802
Zinc: ZINC83860
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 175.18
Mass (g/mol) 175.063
Molar Refractivity 49.84
Net Charge -1
HBD 2
HBA 2
Rt Bonds 2
Rings 2
TPSA 53.09
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 9
Melting Point (°C) 165.00 to 169.00
Boiling Point (°C@760.00mm Hg) 413.00 to 415.00
Vapor Pressure (mmHg@25.00 °C) 0.000005
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 1.795
iLOGP 1.01
XLOGP3 1.41
WLOGP 1.79
MLOGP 1.11
ESOL Log S -2.19
ESOL Solubility (mg/ml) 1.12
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.13
Ali Solubility (mg/ml) 1.3
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.06
Silicos-IT Solubility (mg/ml) 0.15
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) -6.37
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.951
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.603
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