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CAS 6410-38-4 Pigment Red 9 molecular structure lightbox
CAS RN: 6410-38-4

Pigment Red 9

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  • Product code: starshine_CAS6410-38-4
  • Purity/Analytical Methods: >99.0%
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6410-38-4 / 4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide

Standard CAS: 6410-38-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6410-38-4
Multi CAS
No
Molecular Formula
C24H17CL2N3O3
Molecular Weight
466.300000
Exact Mass
465.064697
InChI
InChI=1S/C24H17Cl2N3O3/c1-32-21-9-5-4-8-19(21)27-24(31)17-12-14-6-2-3-7-16(14)22(23(17)30)29-28-20-13-15(25)10-11-18(20)26/h2-13,30H,1H3,(H,27,31)
InChIKey
IBVDQFFVBKPVPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
22
Fraction Csp3
0.04
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
127.2
TPSA
83.28

LogP / Solubility

WLOGP
7.53
MLOGP
6.66
XLogP3
7.2
Consensus LogP
7.13
Log S (ESOL)
-7.65
Class (ESOL)
Insoluble
Log S (Ali)
-8.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.22

Drug-likeness / Medicinal Chemistry

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

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