CAS RN: 6539-67-9
Reactive Yellow 3
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS6539-67-9
- Purity/Analytical Methods: >99.0%
6539-67-9 / 3-[[2-acetamido-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Basic Information
CAS
6539-67-9
Multi CAS
No
Molecular Formula
C21H17CLN8O7S2
Molecular Weight
593.000000
Exact Mass
592.035015
InChI
InChI=1S/C21H17ClN8O7S2/c1-10(31)24-16-8-11(25-21-27-19(22)26-20(23)28-21)5-6-15(16)30-29-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34/h2-9H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H3,23,25,26,27,28)
InChIKey
ASDREVVGQFYRTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
5
Molar refractivity
141.03
TPSA
239.28
LogP / Solubility
WLOGP
3.87
MLOGP
3.45
XLogP3
2.2
Consensus LogP
3.17
Log S (ESOL)
-5.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
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)
-3.59
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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- Product Code: starshine_CAS6540-99-4
- Purity/Analytical method: >99.0%
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