CAS RN: 2829-42-7
Direct Yellow 26
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250213 | 5g | In stock | Shanghai | Inquiry |
- Product code: ICTD1473
2829-42-7 / disodium;5-[[4-[[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoate
Basic Information
CAS
2829-42-7
Multi CAS
Yes
Molecular Formula
C27H18N6Na2O7
Molecular Weight
584.400000
Exact Mass
584.103236
InChI
InChI=1S/C27H20N6O7.2Na/c34-23-11-9-19(13-21(23)25(36)37)32-30-17-5-1-15(2-6-17)28-27(40)29-16-3-7-18(8-4-16)31-33-20-10-12-24(35)22(14-20)26(38)39;;/h1-14,34-35H,(H,36,37)(H,38,39)(H2,28,29,40);;/q;2*+1/p-2
InChIKey
FCCOTXHFDDRSDO-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
4
Molar refractivity
138.75
TPSA
211.29
LogP / Solubility
WLOGP
-1.69
MLOGP
-1.44
XLogP3
-1.69
Consensus LogP
-1.61
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-7.49
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
4.5
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