CAS RN: 28752-68-3
2,2′-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS28752-68-3
- Purity/Analytical Methods: >99.0%
28752-68-3 / 3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid
Basic Information
CAS
28752-68-3
Multi CAS
Yes
Molecular Formula
C18H18N4O6S4
Molecular Weight
514.600000
Exact Mass
514.010919
InChI
InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKey
ZTOJFFHGPLIVKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
2
Molar refractivity
121.73
TPSA
143.32
LogP / Solubility
WLOGP
2.67
MLOGP
2.39
XLogP3
2.5
Consensus LogP
2.52
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
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)
-3.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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