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Bronopol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Bronopol
IUPAC Name: 2-bromo-2-nitropropane-1,3-diol
Molecular Formula: C3H6BrNO4
SMILES: C(C(CO)([N+](=O)[O-])Br)O
Inchi: 1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
Inchi Key: LVDKZNITIUWNER-UHFFFAOYSA-N
Cas No: 52-51-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 2450
Zinc: ZINC1088216
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 199.99
Mass (g/mol) 198.948
Molar Refractivity 34.87
Net Charge
HBD 2
HBA 4
Rt Bonds 3
Rings
TPSA 86.28
Hetero Atoms 6
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 131.50 
Boiling Point (°C@760.00mm Hg) 358.00 to 359.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.661
iLOGP 0.21
XLOGP3 -0.63
WLOGP -0.66
MLOGP -1.39
ESOL Log S -0.49
ESOL Solubility (mg/ml) 65.5
ESOL Solubility (mol/l) 0.327
ESOL Class: esol_class Very soluble
Ali Log S -0.71
Ali Solubility (mg/ml) 39.1
Ali Solubility (mol/l) 0.2
Ali Class Very soluble
Silicos-IT LogSw 0.17
Silicos-IT Solubility (mg/ml) 298
Silicos-IT Solubility (mol/l) 1.49
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.97
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.096
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.795
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