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3-Methyl-3-pentanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Methyl-3-pentanol
IUPAC Name: 3-methylpentan-3-ol
Molecular Formula: C6H14O
SMILES: CCC(C)(CC)O
Inchi: 1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3
Inchi Key: FRDAATYAJDYRNW-UHFFFAOYSA-N
Cas No: 77-74-7

Functional Group

Alcohols
Ketones

Drug Likeness

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

Cross References

PubChem: 6493
Zinc: ZINC1701824
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.17
Mass (g/mol) 102.104
Molar Refractivity 32.16
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -38
Boiling Point (°C@760.00mm Hg) 121.00 to 123.00
Vapor Pressure (mmHg@25.00 °C) 6.653
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.557
iLOGP 2.04
XLOGP3 1.42
WLOGP 1.56
MLOGP 1.53
ESOL Log S -1.24
ESOL Solubility (mg/ml) 5.93
ESOL Solubility (mol/l) 0.058
ESOL Class: esol_class Very soluble
Ali Log S -1.45
Ali Solubility (mg/ml) 3.63
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.25
Silicos-IT Solubility (mg/ml) 5.76
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.403
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.466
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