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alpha-Fenchol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: alpha-Fenchol
IUPAC Name: (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
Molecular Formula: C8H16O3
SMILES: CC1(C2CCC(C2)(C1O)C)C
Inchi: 1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
Inchi Key: IAIHUHQCLTYTSF-MRTMQBJTSA-N
Cas No: 512-13-0

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 439711
Zinc: ZINC1850974
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.21
Mass (g/mol) 154.136
Molar Refractivity 43.02
Net Charge
HBD 1
HBA 3
Rt Bonds 6
Rings 2
TPSA 46.53
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 37.00 to 39.00
Boiling Point (°C@760.00mm Hg) 202.00 to 203.00
Vapor Pressure (mmHg@25.00 °C) 0.069
Vapor Density (Air =1) 5.3
Fraction Csp3 0.88
LogP 2.194
iLOGP 2.17
XLOGP3 1.05
WLOGP 1.10
MLOGP 1.08
ESOL Log S -1.10
ESOL Solubility (mg/ml) 12.8
ESOL Solubility (mol/l) 0.08
ESOL Class: esol_class Very soluble
Ali Log S -1.62
Ali Solubility (mg/ml) 3.86
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.43
Silicos-IT Solubility (mg/ml) 6.02
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) -6.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.532
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.022
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