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Indole-3-butyric 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-butyric acid
IUPAC Name: 4-(1H-indol-3-yl)butanoic acid
Molecular Formula: C12H13NO2
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Inchi: 1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Inchi Key: JTEDVYBZBROSJT-UHFFFAOYSA-N
Cas No: 133-32-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 8617
Zinc: ZINC57378
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 203.24
Mass (g/mol) 203.095
Molar Refractivity 59.46
Net Charge -1
HBD 2
HBA 2
Rt Bonds 4
Rings 2
TPSA 53.09
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 9
Melting Point (°C) 124.5
Boiling Point (°C@760.00mm Hg) 426.56
Vapor Pressure (mmHg@25.00 °C) 1.8
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.575
iLOGP 1.42
XLOGP3 2.30
WLOGP 2.58
MLOGP 1.69
ESOL Log S -2.73
ESOL Solubility (mg/ml) 0.379
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.05
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.88
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) -5.91
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.949
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.108
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