OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

4-Methoxybenzyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Methoxybenzyl formate
IUPAC Name: (4-methoxyphenyl)methyl formate
Molecular Formula: C9H10O3
SMILES: COC1=CC=C(C=C1)COC=O
Inchi: 1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
Inchi Key: XPDORSROGAZEGY-UHFFFAOYSA-N
Cas No: 122-91-8

Functional Group

Esters
Ethers

Drug Likeness

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

Cross References

PubChem: 61054
Zinc: ZINC1687335
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.17
Mass (g/mol) 166.063
Molar Refractivity 44.38
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings 1
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220
Vapor Pressure (mmHg@25.00 °C) 0.017
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.368
iLOGP 2.02
XLOGP3 1.69
WLOGP 1.22
MLOGP 1.37
ESOL Log S -2.04
ESOL Solubility (mg/ml) 1.51
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.05
Ali Solubility (mg/ml) 1.48
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.61
Silicos-IT Solubility (mg/ml) 0.41
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) -6.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.82
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.833
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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