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Hexanediol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Hexanediol
IUPAC Name: hexane-1,1-diol
Molecular Formula: C6H14O2
SMILES: CCCCCC(O)O
Inchi: 1S/C6H14O2/c1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3
Inchi Key: ACCCMOQWYVYDOT-UHFFFAOYSA-N
Cas No: 26762-52-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 147023
Zinc: ZINC5820189
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 118.17
Mass (g/mol) 118.099
Molar Refractivity 33.28
Net Charge
HBD 2
HBA 2
Rt Bonds 4
Rings
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.877
iLOGP 1.86
XLOGP3 1.36
WLOGP 0.88
MLOGP 1.01
ESOL Log S -1.17
ESOL Solubility (mg/ml) 8.07
ESOL Solubility (mol/l) 0.068
ESOL Class: esol_class Very soluble
Ali Log S -1.81
Ali Solubility (mg/ml) 1.82
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.73
Silicos-IT Solubility (mg/ml) 21.9
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.06
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.89
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.675
Carcinogenicity (Binary) 1
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