CAS RN: 6408-51-1
Alizarin Astrol
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTA0609
6408-51-1 / sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
Basic Information
CAS
6408-51-1
Multi CAS
Yes
Molecular Formula
C22H17N2NAO5S
Molecular Weight
444.400000
Exact Mass
444.075587
InChI
InChI=1S/C22H18N2O5S.Na/c1-12-7-8-15(18(11-12)30(27,28)29)24-17-10-9-16(23-2)19-20(17)22(26)14-6-4-3-5-13(14)21(19)25;/h3-11,23-24H,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKey
RIJLWEYDGZAVGC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
111.72
TPSA
115.4
LogP / Solubility
WLOGP
0.46
MLOGP
0.44
XLogP3
0.46
Consensus LogP
0.45
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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- CAS RN: 640-03-9
- Product Code: starshine_CAS640-03-9
- Purity/Analytical method: >99.0%
