CAS RN: 10130-29-7
Direct Yellow 8
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTD1113
10130-29-7 / sodium 2-[4-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
Acid Yellow 186 | Coomassie Yellow 6G | SCHEMBL31497275
Basic Information
CAS
10130-29-7
Multi CAS
Yes
Molecular Formula
C24H19N4NaO5S2
Molecular Weight
530.600000
Exact Mass
530.069456
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC(=C(C)O)C(=O)NC4=CC=CC=C4)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C24H20N4O5S2.Na/c1-14-8-13-19-21(22(14)35(31,32)33)34-24(26-19)16-9-11-18(12-10-16)27-28-20(15(2)29)23(30)25-17-6-4-3-5-7-17;/h3-13,29H,1-2H3,(H,25,30)(H,31,32,33);/q;+1/p-1
InChIKey
VOLOMNBZWKDHEA-UHFFFAOYSA-M
Synonyms
Acid Yellow 186
Coomassie Yellow 6G
SCHEMBL31497275
D1113
NS00044253
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
21
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
2
Molar refractivity
132.67
TPSA
144.14
LogP / Solubility
WLOGP
2.69
MLOGP
2.41
XLogP3
2.69
Consensus LogP
2.6
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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