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Bromacil

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Bromacil
IUPAC Name: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione
Molecular Formula: C9H13BrN2O2
SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br
Inchi: 1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
Inchi Key: CTSLUCNDVMMDHG-UHFFFAOYSA-N
Cas No: 314-40-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 9411
Zinc: ZINC178090
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 261.12
Mass (g/mol) 260.016
Molar Refractivity 59.67
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 54.86
Hetero Atoms 5
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 158-160
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.56
LogP 1.579
iLOGP 2.24
XLOGP3 2.11
WLOGP 1.58
MLOGP 1.30
ESOL Log S -2.97
ESOL Solubility (mg/ml) 0.278
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.89
Ali Solubility (mg/ml) 0.33
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.11
Silicos-IT Solubility (mg/ml) 0.2
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.39
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.751
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.588
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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