OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-Pentanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Pentanol
IUPAC Name: pentan-2-ol
Molecular Formula: C12H24O
SMILES: CCCC(C)O
Inchi: 1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
Inchi Key: JYVLIDXNZAXMDK-UHFFFAOYSA-N
Cas No: 6032-29-7

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 22386
Zinc: ZINC2539567
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.32
Mass (g/mol) 88.089
Molar Refractivity 60.00
Net Charge
HBD
HBA 1
Rt Bonds 9
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) -73
Boiling Point (°C@760.00mm Hg) 118.00 to 119.00
Vapor Pressure (mmHg@25.00 °C) 8.047
Vapor Density (Air =1) 3
Fraction Csp3 0.92
LogP 1.167
iLOGP 3.20
XLOGP3 4.63
WLOGP 4.11
MLOGP 3.27
ESOL Log S -3.31
ESOL Solubility (mg/ml) 0.091
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.71
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.25
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) -4.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.559
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.225
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