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Pinacol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Pinacol
IUPAC Name: 2,3-dimethylbutane-2,3-diol
Molecular Formula: C6H14O2
SMILES: CC(C)(C(C)(C)O)O
Inchi: 1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3
Inchi Key: IVDFJHOHABJVEH-UHFFFAOYSA-N
Cas No: 76-09-5

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 6425
Zinc: ZINC391890
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 118.17
Mass (g/mol) 118.099
Molar Refractivity 33.36
Net Charge
HBD 2
HBA 2
Rt Bonds 1
Rings
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 41.00 to 44.00
Boiling Point (°C@760.00mm Hg) 171.00 to 172.00
Vapor Pressure (mmHg@25.00 °C) 0.375
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.528
iLOGP 1.64
XLOGP3 0.09
WLOGP 0.53
MLOGP 0.61
ESOL Log S -0.56
ESOL Solubility (mg/ml) 32.3
ESOL Solubility (mol/l) 0.273
ESOL Class: esol_class Very soluble
Ali Log S -0.49
Ali Solubility (mg/ml) 37.9
Ali Solubility (mol/l) 0.32
Ali Class Very soluble
Silicos-IT LogSw -0.33
Silicos-IT Solubility (mg/ml) 55.9
Silicos-IT Solubility (mol/l) 0.47
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.549
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.159
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