CAS RN: 6308-22-1
AKOS B018304
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS6308-22-1
- Purity/Analytical Methods: >99.0%
6308-22-1 / (5E)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Basic Information
CAS
6308-22-1
Multi CAS
Yes
Molecular Formula
C10H6N2O3S2
Molecular Weight
266.300000
Exact Mass
265.981984
InChI
InChI=1S/C10H6N2O3S2/c13-9-8(17-10(16)11-9)5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H,11,13,16)/b8-5+
InChIKey
CTTRUEBEEFZQBL-VMPITWQZSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.41
TPSA
72.24
LogP / Solubility
WLOGP
2.08
MLOGP
1.84
XLogP3
2.6
Consensus LogP
2.17
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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