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Propyl benzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Propyl benzoate
IUPAC Name: propyl benzoate
Molecular Formula: C10H12O2
SMILES: CCCOC(=O)C1=CC=CC=C1
Inchi: 1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Inchi Key: UDEWPOVQBGFNGE-UHFFFAOYSA-N
Cas No: 2315-68-6

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 16846
Zinc: ZINC1758084
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.20
Mass (g/mol) 164.084
Molar Refractivity 47.34
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) -51.6
Boiling Point (°C@760.00mm Hg) 229.00 to 231.00
Vapor Pressure (mmHg@25.00 °C) 0.063
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.253
iLOGP 2.46
XLOGP3 3.01
WLOGP 2.25
MLOGP 2.55
ESOL Log S -2.86
ESOL Solubility (mg/ml) 0.226
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.23
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.27
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) -5.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.978
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.977
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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