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(S)-cis-Verbenol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (S)-cis-Verbenol
IUPAC Name: (1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
Molecular Formula: C10H16O
SMILES: CC1=CC(C2CC1C2(C)C)O
Inchi: 1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1
Inchi Key: WONIGEXYPVIKFS-YIZRAAEISA-N
Cas No: 18881-04-4

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 87839
Zinc: ZINC2242636
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 152.12
Molar Refractivity 46.38
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 3
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 65
Boiling Point (°C@760.00mm Hg) 214.92
Vapor Pressure (mmHg@25.00 °C) 0.033
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 1.97
iLOGP 2.26
XLOGP3 3.16
WLOGP 1.97
MLOGP 2.30
ESOL Log S -2.77
ESOL Solubility (mg/ml) 0.256
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.26
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.44
Silicos-IT Solubility (mg/ml) 5.57
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.99
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.799
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.095
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 1
OCT2 inhibitor 0