CAS RN: 749234-11-5

CK2 INHIBITOR II

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  • Product code: starshine_CAS749234-11-5
  • Purity/Analytical Methods: >99.0%
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749234-11-5 / 4,5,6,7-tetrabromo-N,N-dimethyl-1H-benzimidazol-2-amine

Standard CAS: 749234-11-5 Multi CAS: No

Basic Information

CAS
749234-11-5
Multi CAS
No
Molecular Formula
C9H7BR4N3
Molecular Weight
476.790000
Exact Mass
476.733250
InChI
InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)
InChIKey
SLPJGDQJLTYWCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
81.22
TPSA
31.92

LogP / Solubility

WLOGP
4.68
MLOGP
4.15
XLogP3
4.7
Consensus LogP
4.51
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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