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Guaiyl butyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Guaiyl butyrate
IUPAC Name: 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
Molecular Formula: C19H32O2
SMILES: CCCC(=O)OC(C)(C)C1CCC(C2=C(C1)C(CC2)C)C
Inchi: 1S/C19H32O2/c1-6-7-18(20)21-19(4,5)15-10-8-13(2)16-11-9-14(3)17(16)12-15/h13-15H,6-12H2,1-5H3/t13-,14-,15+/m0/s1
Inchi Key: FZRQHSNXHSRRMX-SOUVJXGZSA-N
Cas No: 73003-91-5

Functional Group

Esters
Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 175381
Zinc: ZINC5819643
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 292.46
Mass (g/mol) 292.24
Molar Refractivity 90.07
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 315
Vapor Pressure (mmHg@25.00 °C) 0.000016
Vapor Density (Air =1)
Fraction Csp3 0.84
LogP 5.271
iLOGP 3.87
XLOGP3 4.47
WLOGP 5.27
MLOGP 4.41
ESOL Log S -4.14
ESOL Solubility (mg/ml) 0.021
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.74
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.41
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.709
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.93
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0