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CAS 6424-85-7 ACID BLUE 40 molecular structure lightbox
CAS RN: 6424-85-7

ACID BLUE 40

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250513 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS6424-85-7
  • Purity/Analytical Methods: >99.0%
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6424-85-7 / sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate

Standard CAS: 6424-85-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6424-85-7
Multi CAS
Yes
Molecular Formula
C22H16N3NAO6S
Molecular Weight
473.400000
Exact Mass
473.065751
InChI
InChI=1S/C22H17N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1
InChIKey
NTOOJLUHUFUGQI-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
116.15
TPSA
158.49

LogP / Solubility

WLOGP
-0.35
MLOGP
-0.27
XLogP3
-0.35
Consensus LogP
-0.32
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.85

Drug-likeness / Medicinal Chemistry

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

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