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CAS 5421-66-9 BISMARCK BROWN R molecular structure lightbox
CAS RN: 5421-66-9

BISMARCK BROWN R

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  • Product code: starshine_CAS5421-66-9
  • Purity/Analytical Methods: >99.0%
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5421-66-9 / 4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine;hydrochloride

Standard CAS: 5421-66-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5421-66-9
Multi CAS
Yes
Molecular Formula
C21H25CLN8
Molecular Weight
424.900000
Exact Mass
424.189071
InChI
InChI=1S/C21H24N8.2ClH/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25;;/h4-10H,22-25H2,1-3H3;2*1H
InChIKey
WLKAMFOFXYCYDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
126.79
TPSA
153.52

LogP / Solubility

WLOGP
6.19
MLOGP
5.48
XLogP3
6.19
Consensus LogP
5.95
Log S (ESOL)
-6.56
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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