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1-Phenylethyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1-Phenylethyl formate
IUPAC Name: 1-phenylethyl formate
Molecular Formula: C10H12O2
SMILES: CC(C1=CC=CC=C1)OC=O
Inchi: 1S/C9H10O2/c1-8(11-7-10)9-5-3-2-4-6-9/h2-8H,1H3
Inchi Key: RUDZCBJWUDOPTP-UHFFFAOYSA-N
Cas No: 7775-38-4

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: 346286
Zinc: ZINC6437474
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.20
Mass (g/mol) 150.068
Molar Refractivity 49.06
Net Charge
HBD 1
HBA 2
Rt Bonds 3
Rings 1
TPSA 29.46
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 198
Vapor Pressure (mmHg@25.00 °C) 0.21
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 1.921
iLOGP 2.34
XLOGP3 2.61
WLOGP 2.13
MLOGP 2.01
ESOL Log S -2.67
ESOL Solubility (mg/ml) 0.348
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.88
Ali Solubility (mg/ml) 0.22
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.79
Silicos-IT Solubility (mg/ml) 0.27
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) -5.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.74
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.74
Carcinogenicity (Binary) 0
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