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Urea nitrate

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: Urea nitrate
IUPAC Name: nitric acid;urea
Molecular Formula: CH5N3O4
SMILES: C(=O)(N)N.[N+](=O)(O)[O-]
Inchi: 1S/CH4N2O.HNO3/c2*2-1(3)4/h(H4,2,3,4);(H,2,3,4)
Inchi Key: AYTGUZPQPXGYFS-UHFFFAOYSA-N
Cas No: 124-47-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 31295
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 123.07
Mass (g/mol) 123.028
Molar Refractivity 23.87
Net Charge
HBD 3
HBA 4
Rt Bonds 0
Rings
TPSA 135.16
Hetero Atoms
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 152 (decomposes)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP -0.16
XLOGP3 -1.26
WLOGP -1.32
MLOGP -4.19
ESOL Log S 0.19
ESOL Solubility (mg/ml) 191
ESOL Solubility (mol/l) 1.55
ESOL Class: esol_class Highly soluble
Ali Log S -1.08
Ali Solubility (mg/ml) 10.2
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw 1.06
Silicos-IT Solubility (mg/ml) 1430
Silicos-IT Solubility (mol/l) 11.6
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.95
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.063
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 0.387
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