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Propylene glycol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Propylene glycol
IUPAC Name: propane-1,2-diol
Molecular Formula: C3H8O2
SMILES: CC(CO)O
Inchi: 1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
Inchi Key: DNIAPMSPPWPWGF-UHFFFAOYSA-N
Cas No: 57-55-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 1030
Zinc: ZINC895316
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 76.09
Mass (g/mol) 76.052
Molar Refractivity 18.86
Net Charge
HBD 2
HBA 2
Rt Bonds 1
Rings
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -60.00 to -59.00
Boiling Point (°C@760.00mm Hg) 187.00 to 188.00
Vapor Pressure (mmHg@25.00 °C) 0.204
Vapor Density (Air =1) 2.62
Fraction Csp3 1.00
LogP -0.641
iLOGP 1.00
XLOGP3 -0.92
WLOGP -0.64
MLOGP -0.63
ESOL Log S 0.33
ESOL Solubility (mg/ml) 164
ESOL Solubility (mol/l) 2.16
ESOL Class: esol_class Highly soluble
Ali Log S 0.55
Ali Solubility (mg/ml) 272
Ali Solubility (mol/l) 3.58
Ali Class Highly soluble
Silicos-IT LogSw 0.56
Silicos-IT Solubility (mg/ml) 275
Silicos-IT Solubility (mol/l) 3.61
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.42
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.133
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.414
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