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Antazoline

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Antazoline
IUPAC Name: N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
Molecular Formula: C17H19N3
SMILES: C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3
Inchi: 1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
Inchi Key: REYFJDPCWQRWAA-UHFFFAOYSA-N
Cas No: 91-75-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 2200
Zinc: ZINC57204
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 265.35
Mass (g/mol) 265.158
Molar Refractivity 91.17
Net Charge 1
HBD 1
HBA 1
Rt Bonds 5
Rings 3
TPSA 27.63
Hetero Atoms 3
Heavy Atoms 20
Aromatic Heavy Atoms 12
Melting Point (°C) 227-229
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.24
LogP 2.695
iLOGP 2.85
XLOGP3 2.57
WLOGP 1.78
MLOGP 2.89
ESOL Log S -3.22
ESOL Solubility (mg/ml) 0.161
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.80
Ali Solubility (mg/ml) 0.42
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.98
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) -6.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.692
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.669
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 1