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4-Methoxybenzyl alcohol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Methoxybenzyl alcohol
IUPAC Name: (4-methoxyphenyl)methanol
Molecular Formula: C8H10O2
SMILES: COC1=CC=C(C=C1)CO
Inchi: 1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
Inchi Key: MSHFRERJPWKJFX-UHFFFAOYSA-N
Cas No: 105-13-5

Functional Group

Alcohols
Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7738
Zinc: ZINC388232
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.16
Mass (g/mol) 138.068
Molar Refractivity 39.06
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 29.46
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 23.00 to 25.00
Boiling Point (°C@760.00mm Hg) 259.00 to 260.00
Vapor Pressure (mmHg@25.00 °C) 0.0038
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.187
iLOGP 1.97
XLOGP3 1.10
WLOGP 1.04
MLOGP 1.21
ESOL Log S -1.70
ESOL Solubility (mg/ml) 2.75
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -1.31
Ali Solubility (mg/ml) 6.75
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -2.33
Silicos-IT Solubility (mg/ml) 0.65
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) -6.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.709
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.907
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