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2,2-Dimethyl-1-hexanol

Odors

Receptor Interaction

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

General Information

Common Name: 2,2-Dimethyl-1-hexanol
IUPAC Name: 2,2-dimethylhexan-1-ol
Molecular Formula: C8H18O
SMILES: CCCCC(C)(C)CO
Inchi: 1S/C8H18O/c1-4-5-6-8(2,3)7-9/h9H,4-7H2,1-3H3
Inchi Key: GSSDZVRLQDXOPL-UHFFFAOYSA-N
Cas No: 2370-13-0

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 16912
Zinc: ZINC2038673
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.23
Mass (g/mol) 130.136
Molar Refractivity 41.47
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 165.00 to 166.00
Vapor Pressure (mmHg@25.00 °C) 0.624
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.195
iLOGP 2.46
XLOGP3 2.71
WLOGP 2.20
MLOGP 2.22
ESOL Log S -2.09
ESOL Solubility (mg/ml) 1.06
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.79
Ali Solubility (mg/ml) 0.21
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.10
Silicos-IT Solubility (mg/ml) 1.04
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.985
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.818
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