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Glycolonitrile

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Glycolonitrile
IUPAC Name: 2-hydroxyacetonitrile
Molecular Formula: C2H3NO
SMILES: C(C#N)O
Inchi: 1S/C2H3NO/c3-1-2-4/h4H,2H2
Inchi Key: LTYRAPJYLUPLCI-UHFFFAOYSA-N
Cas No: 107-16-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 7857
Zinc: ZINC70667160
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 57.05
Mass (g/mol) 57.021
Molar Refractivity 12.64
Net Charge
HBD 1
HBA 2
Rt Bonds 0
Rings
TPSA 44.02
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) < -72
Boiling Point (°C@760.00mm Hg) 183
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -0.498
iLOGP 0.36
XLOGP3 -0.67
WLOGP -0.50
MLOGP -1.30
ESOL Log S 0.23
ESOL Solubility (mg/ml) 96.5
ESOL Solubility (mol/l) 1.69
ESOL Class: esol_class Highly soluble
Ali Log S 0.22
Ali Solubility (mg/ml) 94.6
Ali Solubility (mol/l) 1.66
Ali Class Highly soluble
Silicos-IT LogSw 0.39
Silicos-IT Solubility (mg/ml) 140
Silicos-IT Solubility (mol/l) 2.45
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.318
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.654
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