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Biuret

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: Biuret
IUPAC Name: carbamoylurea
Molecular Formula: C2H5N3O2
SMILES: C(=O)(N)NC(=O)N
Inchi: 1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
Inchi Key: OHJMTUPIZMNBFR-UHFFFAOYSA-N
Cas No: 108-19-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 7913
Zinc: ZINC3875757
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 103.08
Mass (g/mol) 103.038
Molar Refractivity 21.12
Net Charge
HBD 3
HBA 2
Rt Bonds 2
Rings
TPSA 98.21
Hetero Atoms 5
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 190
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -1.267
iLOGP -0.98
XLOGP3 -0.72
WLOGP -1.27
MLOGP -1.53
ESOL Log S 0.11
ESOL Solubility (mg/ml) 132
ESOL Solubility (mol/l) 1.28
ESOL Class: esol_class Highly soluble
Ali Log S -0.87
Ali Solubility (mg/ml) 14
Ali Solubility (mol/l) 0.14
Ali Class Very soluble
Silicos-IT LogSw 0.96
Silicos-IT Solubility (mg/ml) 944
Silicos-IT Solubility (mol/l) 9.16
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.44
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.168
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.875
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