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CAS 84166-13-2 CIBACRON BLUE 3G-A molecular structure lightbox
CAS RN: 84166-13-2

CIBACRON BLUE 3G-A

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  • Product code: starshine_CAS84166-13-2
  • Purity/Analytical Methods: >99.0%
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84166-13-2 / 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

Standard CAS: 84166-13-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84166-13-2
Multi CAS
Yes
Molecular Formula
C29H20CLN7O11S3
Molecular Weight
774.200000
Exact Mass
773.007146
InChI
InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
InChIKey
YKCWQPZFAFZLBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
30
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
7
Molar refractivity
181.17
TPSA
298.03

LogP / Solubility

WLOGP
3.85
MLOGP
3.46
XLogP3
4.9
Consensus LogP
4.07
Log S (ESOL)
-6.91
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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