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4-Hydroxybenzyl alcohol

Odors

Receptor Interaction

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

General Information

Common Name: 4-Hydroxybenzyl alcohol
IUPAC Name: 4-(hydroxymethyl)phenol
Molecular Formula: C7H8O2
SMILES: C1=CC(=CC=C1CO)O
Inchi: 1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
Inchi Key: BVJSUAQZOZWCKN-UHFFFAOYSA-N
Cas No: 623-05-2

Functional Group

Alcohols
Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 125
Zinc: ZINC388762
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.14
Mass (g/mol) 124.052
Molar Refractivity 34.59
Net Charge
HBD 2
HBA 2
Rt Bonds 1
Rings 1
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 124.5
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 0.01
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 0.885
iLOGP 1.29
XLOGP3 0.25
WLOGP 0.73
MLOGP 0.88
ESOL Log S -1.19
ESOL Solubility (mg/ml) 7.93
ESOL Solubility (mol/l) 0.064
ESOL Class: esol_class Very soluble
Ali Log S -0.66
Ali Solubility (mg/ml) 27.1
Ali Solubility (mol/l) 0.22
Ali Class Very soluble
Silicos-IT LogSw -1.61
Silicos-IT Solubility (mg/ml) 3.06
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.314
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.941
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