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Carbaryl

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Carbaryl
IUPAC Name: naphthalen-1-yl N-methylcarbamate
Molecular Formula: C12H11NO2
SMILES: CNC(=O)OC1=CC=CC2=CC=CC=C21
Inchi: 1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)
Inchi Key: CVXBEEMKQHEXEN-UHFFFAOYSA-N
Cas No: 63-25-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 6129
Zinc: ZINC1090
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 201.22
Mass (g/mol) 201.079
Molar Refractivity 58.64
Net Charge
HBD 1
HBA 2
Rt Bonds 3
Rings 2
TPSA 38.33
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 10
Melting Point (°C) 145
Boiling Point (°C@760.00mm Hg) 315
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.08
LogP 2.558
iLOGP 2.18
XLOGP3 2.36
WLOGP 2.56
MLOGP 2.44
ESOL Log S -2.87
ESOL Solubility (mg/ml) 0.272
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.81
Ali Solubility (mg/ml) 0.32
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.21
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.85
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.03
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.893
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
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