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Vanillyl alcohol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 11

General Information

Common Name: Vanillyl alcohol
IUPAC Name: 4-(hydroxymethyl)-2-methoxyphenol
Molecular Formula: C8H10O3
SMILES: COC1=C(C=CC(=C1)CO)O
Inchi: 1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
Inchi Key: ZENOXNGFMSCLLL-UHFFFAOYSA-N
Cas No: 498-00-0

Functional Group

Alcohols
Ethers
Phenol

Drug Likeness

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

Cross References

PubChem: 62348
Zinc: ZINC164388 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.16
Mass (g/mol) 154.063
Molar Refractivity 41.08
Net Charge
HBD 2
HBA 3
Rt Bonds 2
Rings 1
TPSA 49.69
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 115
Boiling Point (°C@760.00mm Hg) 312.00 to 313.00
Vapor Pressure (mmHg@25.00 °C) 0.000216
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 0.893
iLOGP 1.79
XLOGP3 -0.02
WLOGP 0.74
MLOGP 0.60
ESOL Log S -1.05
ESOL Solubility (mg/ml) 13.6
ESOL Solubility (mol/l) 0.088
ESOL Class: esol_class Very soluble
Ali Log S -0.57
Ali Solubility (mg/ml) 41.1
Ali Solubility (mol/l) 0.27
Ali Class Very soluble
Silicos-IT LogSw -1.76
Silicos-IT Solubility (mg/ml) 2.65
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) -7.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.727
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.532
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