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Alachlor

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Alachlor
IUPAC Name: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
Molecular Formula: C14H20ClNO2
SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl
Inchi: 1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
Inchi Key: XCSGPAVHZFQHGE-UHFFFAOYSA-N
Cas No: 15972-60-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 2078
Zinc: ZINC900557
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 269.77
Mass (g/mol) 269.118
Molar Refractivity 75.89
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings 1
TPSA 29.54
Hetero Atoms 4
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C) 40
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1) 9.3
Fraction Csp3 0.50
LogP 2.987
iLOGP 2.81
XLOGP3 3.52
WLOGP 2.99
MLOGP 2.63
ESOL Log S -3.51
ESOL Solubility (mg/ml) 0.082
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.82
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.82
Silicos-IT Solubility (mg/ml) 0
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) -5.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.083
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.483
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
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