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2-[(1h-Benzimidazol-2-ylmethyl)sulfanyl]-n-(naphthalen-2-yl)acetamide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-[(1h-Benzimidazol-2-ylmethyl)sulfanyl]-n-(naphthalen-2-yl)acetamide
IUPAC Name: 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-naphthalen-2-ylacetamide
Molecular Formula: C16H26O2
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)CSCC3=NC4=CC=CC=C4N
Inchi: 1S/C20H17N3OS/c24-20(21-16-10-9-14-5-1-2-6-15(14)11-16)13-25-12-19-22-17-7-3-4-8-18(17)23-19/h1-11H,12-13H2,(H,21,24)(H,22,23)
Inchi Key: UCPAPCWOXXMNFC-UHFFFAOYSA-N
Cas No: 5925-75-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 877369
Zinc: ZINC32154765
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 250.38
Mass (g/mol) 347.109
Molar Refractivity 73.49
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 120.00 
Vapor Pressure (mmHg@25.00 °C) 18.25
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 1.286
iLOGP 2.80
XLOGP3 4.32
WLOGP 3.93
MLOGP 3.80
ESOL Log S -4.11
ESOL Solubility (mg/ml) 0.019
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.59
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.90
Silicos-IT Solubility (mg/ml) 0.03
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) -4.76
Bioavailability Score 0.55
Caco2
Human Intestinal Absorption
Plasm Protein Binding
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis
Acute Oral Toxicity
Carcinogenicity (Binary)
Carcinogenicity (Trinary) null
Eye Irritation
Hepatotoxicity
Androgen Receptor Binding
Aromatase Binding
Estrogen Receptor Binding
Glucocorticoid Receptor Binding
Thyroid Receptor Binding
BRCP inhibitor
BSEP inhibitor
OATP1B1 inhibitor
OATP1B3 inhibitor
OATP2B1 inhibitor
OCT1 inhibitor
OCT2 inhibitor