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Vanitrope

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Vanitrope
IUPAC Name: 2-ethoxy-5-[(E)-prop-1-enyl]phenol
Molecular Formula: C10H18O2
SMILES: CCOC1=C(C=C(C=C1)C=CC)O
Inchi: 1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+
Inchi Key: RADIRXJQODWKGQ-HWKANZROSA-N
Cas No: 94-86-0

Functional Group

Ethers
Phenol

Drug Likeness

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

Cross References

PubChem: 5354280
Zinc: ZINC12410579
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.25
Mass (g/mol) 78.099
Molar Refractivity 51.48
Net Charge
HBD 1
HBA 2
Rt Bonds 6
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 86.00 to 88.00
Boiling Point (°C@760.00mm Hg) 312.00 to 313.00
Vapor Pressure (mmHg@25.00 °C) 0.000281
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.824
iLOGP 2.32
XLOGP3 3.54
WLOGP 2.84
MLOGP 2.47
ESOL Log S -2.73
ESOL Solubility (mg/ml) 0.317
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -4.01
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.78
Silicos-IT Solubility (mg/ml) 2.83
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) -4.83
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.029
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.68
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
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