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3-Pentanol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Pentanol
IUPAC Name: pentan-3-ol
Molecular Formula: C5H12O
SMILES: CCC(CC)O
Inchi: 1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3
Inchi Key: AQIXEPGDORPWBJ-UHFFFAOYSA-N
Cas No: 584-02-1

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 11428
Zinc: ZINC1648159 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.15
Mass (g/mol) 88.089
Molar Refractivity 27.31
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -9.00 to -8.00
Boiling Point (°C@760.00mm Hg) 114.00 to 115.00
Vapor Pressure (mmHg@25.00 °C) 9.661
Vapor Density (Air =1) 1
Fraction Csp3 1.00
LogP 1.167
iLOGP 1.88
XLOGP3 1.21
WLOGP 1.17
MLOGP 1.16
ESOL Log S -1.02
ESOL Solubility (mg/ml) 8.48
ESOL Solubility (mol/l) 0.096
ESOL Class: esol_class Very soluble
Ali Log S -1.23
Ali Solubility (mg/ml) 5.17
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -0.84
Silicos-IT Solubility (mg/ml) 12.9
Silicos-IT Solubility (mol/l) 0.15
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.458
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.471
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