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Guaiol acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Guaiol acetate
IUPAC Name: 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl acetate
Molecular Formula: C17H28O2
SMILES: CC1CCC(CC2=C1CCC2C)C(C)(C)OC(=O)C
Inchi: 1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+/m0/s1
Inchi Key: DRFSOBZVMGLICQ-SGMGOOAPSA-N
Cas No: 134-28-1

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 240122
Zinc: ZINC4578919
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 264.40
Mass (g/mol) 264.209
Molar Refractivity 80.45
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 268.00 to 270.00  
Vapor Pressure (mmHg@25.00 °C) 0.000134
Vapor Density (Air =1)
Fraction Csp3 0.82
LogP 4.491
iLOGP 3.51
XLOGP3 3.64
WLOGP 4.49
MLOGP 3.94
ESOL Log S -3.57
ESOL Solubility (mg/ml) 0.07
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.88
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.61
Silicos-IT Solubility (mg/ml) 0.06
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) -5.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.519
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.98
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