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CAS 726174-00-1 A-381393 molecular structure lightbox
CAS RN: 726174-00-1

A-381393

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7 package records7 with current stock2 grade groups
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  • Product code: starshine_CAS726174-00-1
  • Purity/Analytical Methods: >99.0%
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726174-00-1 / 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1H-benzimidazole

Standard CAS: 726174-00-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
726174-00-1
Multi CAS
No
Molecular Formula
C20H24N4
Molecular Weight
320.400000
Exact Mass
320.200097
InChI
InChI=1S/C20H24N4/c1-15-7-8-17(13-16(15)2)24-11-9-23(10-12-24)14-20-21-18-5-3-4-6-19(18)22-20/h3-8,13H,9-12,14H2,1-2H3,(H,21,22)
InChIKey
SAQMCVDGOIRQTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
99.5
TPSA
35.16

LogP / Solubility

WLOGP
3.5
MLOGP
3.1
XLogP3
3.7
Consensus LogP
3.43
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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