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alpha-Guaiene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: alpha-Guaiene
IUPAC Name: (1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
Molecular Formula: C7H14O
SMILES: CC1CCC(CC2=C1CCC2C)C(=C)C
Inchi: 1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1
Inchi Key: ADIDQIZBYUABQK-RWMBFGLXSA-N
Cas No: 3691-12--1

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 5317844
Zinc: ZINC70454368
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.19
Mass (g/mol) 204.188
Molar Refractivity 36.45
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings 2
TPSA 20.23
Hetero Atoms 0
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 281.00 to 282.00
Vapor Pressure (mmHg@25.00 °C) 0.006
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP 4.725
iLOGP 2.14
XLOGP3 1.93
WLOGP 1.73
MLOGP 1.74
ESOL Log S -1.50
ESOL Solubility (mg/ml) 3.61
ESOL Solubility (mol/l) 0.032
ESOL Class: esol_class Very soluble
Ali Log S -1.98
Ali Solubility (mg/ml) 1.2
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.34
Silicos-IT Solubility (mg/ml) 5.17
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.511
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.184
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