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Bendiocarb

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Bendiocarb
IUPAC Name: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate
Molecular Formula: C11H13NO4
SMILES: CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C
Inchi: 1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)
Inchi Key: XEGGRYVFLWGFHI-UHFFFAOYSA-N
Cas No: 22781-23-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 2314
Zinc: ZINC2015426
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 223.23
Mass (g/mol) 223.084
Molar Refractivity 56.85
Net Charge
HBD 1
HBA 4
Rt Bonds 3
Rings 2
TPSA 56.79
Hetero Atoms 5
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 130
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1) 1.25
Fraction Csp3 0.36
LogP 1.912
iLOGP 2.57
XLOGP3 1.70
WLOGP 1.91
MLOGP 1.24
ESOL Log S -2.37
ESOL Solubility (mg/ml) 0.942
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.51
Ali Solubility (mg/ml) 0.69
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.05
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) -6.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.151
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.791
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