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CAS 23491-49-8 1,2-BenzenediaMine, 4-[6-(4-Methyl-1-piperazinyl)-1H-benziMidazol-2-yl]- molecular structure lightbox
CAS RN: 23491-49-8

1,2-BenzenediaMine, 4-[6-(4-Methyl-1-piperazinyl)-1H-benziMidazol-2-yl]-

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Batchno.20251210 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS23491-49-8
  • Purity/Analytical Methods: >99.0%
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23491-49-8 / 4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine

Standard CAS: 23491-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23491-49-8
Multi CAS
No
Molecular Formula
C18H22N6
Molecular Weight
322.400000
Exact Mass
322.190595
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC(=C(C=C4)N)N
InChI
InChI=1S/C18H22N6/c1-23-6-8-24(9-7-23)13-3-5-16-17(11-13)22-18(21-16)12-2-4-14(19)15(20)10-12/h2-5,10-11H,6-9,19-20H2,1H3,(H,21,22)
InChIKey
QLNHNHONCDMJOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
100.06
TPSA
87.2

LogP / Solubility

WLOGP
2.15
MLOGP
1.9
XLogP3
1.7
Consensus LogP
1.92
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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