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Glycerol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Glycerol
IUPAC Name: propane-1,2,3-triol
Molecular Formula: C3H8O3
SMILES: C(C(CO)O)O
Inchi: 1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
Inchi Key: PEDCQBHIVMGVHV-UHFFFAOYSA-N
Cas No: 56-81-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 753
Zinc: ZINC895048
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 92.09
Mass (g/mol) 92.047
Molar Refractivity 20.02
Net Charge
HBD 3
HBA 3
Rt Bonds 2
Rings
TPSA 60.69
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 17.00 to 20.00
Boiling Point (°C@760.00mm Hg) 290.00 to 291.00
Vapor Pressure (mmHg@25.00 °C) 0.000168
Vapor Density (Air =1) 3.1
Fraction Csp3 1.00
LogP -1.668
iLOGP 0.45
XLOGP3 -1.76
WLOGP -1.67
MLOGP -1.51
ESOL Log S 0.83
ESOL Solubility (mg/ml) 622
ESOL Solubility (mol/l) 6.76
ESOL Class: esol_class Highly soluble
Ali Log S 1.00
Ali Solubility (mg/ml) 922
Ali Solubility (mol/l) 10
Ali Class Highly soluble
Silicos-IT LogSw 1.08
Silicos-IT Solubility (mg/ml) 1110
Silicos-IT Solubility (mol/l) 12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.11
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.181
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.439
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