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Mobam

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Mobam
IUPAC Name: 1-benzothiophen-4-yl N-methylcarbamate
Molecular Formula: C10H9NO2S
SMILES: CNC(=O)OC1=C2C=CSC2=CC=C1
Inchi: 1S/C10H9NO2S/c1-11-10(12)13-8-3-2-4-9-7(8)5-6-14-9/h2-6H,1H3,(H,11,12)
Inchi Key: BOTUVXISJHKZKJ-UHFFFAOYSA-N
Cas No: 1079-33-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 14119
Zinc: ZINC2039968
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 207.25
Mass (g/mol) 207.035
Molar Refractivity 56.51
Net Charge
HBD 1
HBA 2
Rt Bonds 3
Rings 2
TPSA 66.57
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 9
Melting Point (°C) 128
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 2.62
iLOGP 2.23
XLOGP3 2.52
WLOGP 2.62
MLOGP 1.79
ESOL Log S -2.99
ESOL Solubility (mg/ml) 0.212
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.56
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.48
Silicos-IT Solubility (mg/ml) 0.07
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) -5.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.151
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.228
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