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trans-Anol

Odors

Receptor Interaction

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

General Information

Common Name: trans-Anol
IUPAC Name: 4-[(E)-prop-1-enyl]phenol
Molecular Formula: C9H10O
SMILES: CC=CC1=CC=C(C=C1)O
Inchi: 1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+
Inchi Key: UMFCIIBZHQXRCJ-NSCUHMNNSA-N
Cas No: 539-12-8

Functional Group

Alkene
Phenol

Drug Likeness

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

Cross References

PubChem: 5474441
Zinc: ZINC1696959
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.18
Mass (g/mol) 134.073
Molar Refractivity 43.36
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 93.00 to 94.00
Boiling Point (°C@760.00mm Hg) 250.00 
Vapor Pressure (mmHg@25.00 °C) 0.046
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 2.425
iLOGP 1.92
XLOGP3 2.58
WLOGP 2.32
MLOGP 2.37
ESOL Log S -2.68
ESOL Solubility (mg/ml) 0.283
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.65
Ali Solubility (mg/ml) 0.3
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.27
Silicos-IT Solubility (mg/ml) 0.73
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.622
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.201
Carcinogenicity (Binary) 1
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