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3-Phenylpropyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Phenylpropyl acetate
IUPAC Name: 3-phenylpropyl acetate
Molecular Formula: C12H18O
SMILES: CC(=O)OCCCC1=CC=CC=C1
Inchi: 1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
Inchi Key: JRJGKUTZNBZHNK-UHFFFAOYSA-N
Cas No: 122-72-5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 31226
Zinc: ZINC1597265
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.27
Mass (g/mol) 178.099
Molar Refractivity 56.53
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings 1
TPSA 9.23
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 244.00 to 245.00
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.182
iLOGP 2.96
XLOGP3 3.48
WLOGP 3.10
MLOGP 3.06
ESOL Log S -3.15
ESOL Solubility (mg/ml) 0.126
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.36
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.17
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.796
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.71
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
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