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4-Methylbenzyl alcohol

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: 4-Methylbenzyl alcohol
IUPAC Name: (4-methylphenyl)methanol
Molecular Formula: C8H10O
SMILES: CC1=CC=C(C=C1)CO
Inchi: 1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
Inchi Key: KMTDMTZBNYGUNX-UHFFFAOYSA-N
Cas No: 589-18-4

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 11505
Zinc: ZINC896402
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.16
Mass (g/mol) 122.073
Molar Refractivity 37.54
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 61.00 to 62.00
Boiling Point (°C@760.00mm Hg) 217.00 to 218.00
Vapor Pressure (mmHg@25.00 °C) 0.073
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.487
iLOGP 1.65
XLOGP3 1.58
WLOGP 1.34
MLOGP 1.87
ESOL Log S -2.02
ESOL Solubility (mg/ml) 1.17
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -1.62
Ali Solubility (mg/ml) 2.96
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.57
Silicos-IT Solubility (mg/ml) 0.33
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) -5.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.584
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
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