CAS RN: 91-75-8

Antazoline

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  • Product code: starshine_CAS91-75-8
  • Purity/Analytical Methods: >99.0%
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91-75-8 / N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline

Standard CAS: 91-75-8 Multi CAS: Yes

Basic Information

CAS
91-75-8
Multi CAS
Yes
Molecular Formula
C17H19N3
Molecular Weight
265.350000
Exact Mass
265.157898
InChI
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)
InChIKey
REYFJDPCWQRWAA-UHFFFAOYSA-N

Physical Properties

Melting Point
227-229 120-122 °C
Physical Description
Solid
Appearance
White, crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.24
TPSA
27.63

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
2.6
Consensus LogP
2.56
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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