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Chloramben

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: Chloramben
IUPAC Name: 3-amino-2,5-dichlorobenzoic acid
Molecular Formula: C7H5Cl2NO2
SMILES: C1=C(C=C(C(=C1N)Cl)C(=O)O)Cl
Inchi: 1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)
Inchi Key: HSSBORCLYSCBJR-UHFFFAOYSA-N
Cas No: 133-90-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 8630
Zinc: ZINC388319
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.03
Mass (g/mol) 204.97
Molar Refractivity 47.83
Net Charge -1
HBD 2
HBA 2
Rt Bonds 1
Rings 1
TPSA 63.32
Hetero Atoms 5
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 200-201
Boiling Point (°C@760.00mm Hg) 312
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.274
iLOGP 1.26
XLOGP3 2.02
WLOGP 2.28
MLOGP 1.07
ESOL Log S -2.69
ESOL Solubility (mg/ml) 0.417
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.98
Ali Solubility (mg/ml) 0.22
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.65
Silicos-IT Solubility (mg/ml) 0.46
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) -6.12
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.858
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.392
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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