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Boscalid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Boscalid
IUPAC Name: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
Molecular Formula: C18H12Cl2N2O
SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
Inchi: 1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
Inchi Key: WYEMLYFITZORAB-UHFFFAOYSA-N
Cas No: 188425-85-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 213013
Zinc: ZINC3612929
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 343.21
Mass (g/mol) 342.033
Molar Refractivity 93.91
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings 3
TPSA 41.99
Hetero Atoms 5
Heavy Atoms 23
Aromatic Heavy Atoms 18
Melting Point (°C) 142.8 to 143.8
Boiling Point (°C@760.00mm Hg) 447.7
Vapor Pressure (mmHg@25.00 °C) 5.4
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 5.308
iLOGP 2.70
XLOGP3 4.90
WLOGP 5.12
MLOGP 3.76
ESOL Log S -5.37
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.52
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -8.26
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.985
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.906
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0