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Uracil mustard

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Uracil mustard
IUPAC Name: 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione
Molecular Formula: C8H11Cl2N3O2
SMILES: C1=C(C(=O)NC(=O)N1)N(CCCl)CCCl
Inchi: 1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)
Inchi Key: IDPUKCWIGUEADI-UHFFFAOYSA-N
Cas No: 66-75-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 6194
Zinc: ZINC2235
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 252.10
Mass (g/mol) 251.023
Molar Refractivity 61.10
Net Charge
HBD 2
HBA 2
Rt Bonds 5
Rings 1
TPSA 68.96
Hetero Atoms 7
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 206
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.347
iLOGP 1.60
XLOGP3 0.54
WLOGP 0.35
MLOGP 0.73
ESOL Log S -1.71
ESOL Solubility (mg/ml) 4.92
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -1.56
Ali Solubility (mg/ml) 6.95
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -3.66
Silicos-IT Solubility (mg/ml) 0.06
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.45
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.478
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 4.612
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
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