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Carbofuran

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Carbofuran
IUPAC Name: (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
Molecular Formula: C12H15NO3
SMILES: CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C
Inchi: 1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
Inchi Key: DUEPRVBVGDRKAG-UHFFFAOYSA-N
Cas No: 1563-66-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 2566
Zinc: ZINC56963
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 221.25
Mass (g/mol) 221.105
Molar Refractivity 60.13
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings 2
TPSA 47.56
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 151.00 
Boiling Point (°C@760.00mm Hg) 313.30 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.42
LogP 2.118
iLOGP 2.58
XLOGP3 2.32
WLOGP 2.12
MLOGP 1.68
ESOL Log S -2.75
ESOL Solubility (mg/ml) 0.391
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.96
Ali Solubility (mg/ml) 0.24
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.59
Silicos-IT Solubility (mg/ml) 0.06
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) -6.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.14
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.443
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