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Captan

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Captan
IUPAC Name: 2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Molecular Formula: C9H8Cl3NO2S
SMILES: C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl
Inchi: 1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2
Inchi Key: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Cas No: 133-06-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 8606
Zinc: ZINC13493740
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 300.59
Mass (g/mol) 298.934
Molar Refractivity 69.90
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 2
TPSA 62.68
Hetero Atoms 7
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 178
Boiling Point (°C@760.00mm Hg) 314.16
Vapor Pressure (mmHg@25.00 °C) 9
Vapor Density (Air =1)
Fraction Csp3 0.56
LogP 2.914
iLOGP 2.36
XLOGP3 2.35
WLOGP 2.53
MLOGP 2.08
ESOL Log S -3.05
ESOL Solubility (mg/ml) 0.267
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.31
Ali Solubility (mg/ml) 0.15
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.28
Silicos-IT Solubility (mg/ml) 1.58
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.47
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.909
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.024
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
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