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2,3,4-Trimethyl-3-pentanol

Odors

Receptor Interaction

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

General Information

Common Name: 2,3,4-Trimethyl-3-pentanol
IUPAC Name: 2,3,4-trimethylpentan-3-ol
Molecular Formula: C5H8O2
SMILES: CC(C)C(C)(C(C)C)O
Inchi: 1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3
Inchi Key: PLSMHHUFDLYURK-UHFFFAOYSA-N
Cas No: 3054-92-0

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 520484
Zinc: ZINC2563377
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.12
Mass (g/mol) 130.136
Molar Refractivity 25.32
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 156.00 to 157.00  
Vapor Pressure (mmHg@25.00 °C) 1.459
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.049
iLOGP 1.41
XLOGP3 0.06
WLOGP 0.36
MLOGP -0.31
ESOL Log S -0.50
ESOL Solubility (mg/ml) 31.8
ESOL Solubility (mol/l) 0.317
ESOL Class: esol_class Very soluble
Ali Log S -0.17
Ali Solubility (mg/ml) 68.4
Ali Solubility (mol/l) 0.68
Ali Class Very soluble
Silicos-IT LogSw -0.70
Silicos-IT Solubility (mg/ml) 20.2
Silicos-IT Solubility (mol/l) 0.2
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.87
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.059
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.851
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