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Butyl 4-aminobenzoate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Butyl 4-aminobenzoate
IUPAC Name: butyl 4-aminobenzoate
Molecular Formula: C11H15NO2
SMILES: CCCCOC(=O)C1=CC=C(C=C1)N
Inchi: 1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3
Inchi Key: IUWVALYLNVXWKX-UHFFFAOYSA-N
Cas No: 94-25-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 2482
Zinc: ZINC1530937
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 193.24
Mass (g/mol) 193.11
Molar Refractivity 56.55
Net Charge
HBD 1
HBA 2
Rt Bonds 5
Rings 1
TPSA 52.32
Hetero Atoms 3
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 58.00 
Boiling Point (°C@760.00mm Hg) 325.68 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 2.226
iLOGP 2.32
XLOGP3 2.87
WLOGP 2.23
MLOGP 2.23
ESOL Log S -2.83
ESOL Solubility (mg/ml) 0.284
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.63
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.33
Silicos-IT Solubility (mg/ml) 0.09
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) -5.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.899
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.104
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0