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2-Pentylcyclopentan-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Pentylcyclopentan-1-ol
IUPAC Name: 2-pentylcyclopentan-1-ol
Molecular Formula: C16H22O2
SMILES: CCCCCC1CCCC1O
Inchi: 1S/C10H20O/c1-2-3-4-6-9-7-5-8-10(9)11/h9-11H,2-8H2,1H3
Inchi Key: MWYGSCHWFNRSET-UHFFFAOYSA-N
Cas No: 84560-00-9

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 3019960
Zinc: ZINC33607958
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 246.34
Mass (g/mol) 156.151
Molar Refractivity 73.99
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 34.14
Hetero Atoms 1
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 222.00 
Vapor Pressure (mmHg@25.00 °C) 0.038
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 2.728
iLOGP 2.74
XLOGP3 3.27
WLOGP 3.47
MLOGP 2.69
ESOL Log S -3.23
ESOL Solubility (mg/ml) 0.145
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.66
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.63
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) -5.48
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.986
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.734
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