OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Barban

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Barban
IUPAC Name: 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
Molecular Formula: C11H9Cl2NO2
SMILES: C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl
Inchi: 1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)
Inchi Key: MCOQHIWZJUDQIC-UHFFFAOYSA-N
Cas No: 101-27-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 7551
Zinc: ZINC1652009
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 258.10
Mass (g/mol) 257.001
Molar Refractivity 64.62
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings 1
TPSA 38.33
Hetero Atoms 5
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 75-76
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 3.131
iLOGP 2.79
XLOGP3 3.23
WLOGP 3.02
MLOGP 3.11
ESOL Log S -3.49
ESOL Solubility (mg/ml) 0.084
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.71
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.27
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) -5.58
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.142
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.404
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0