CAS RN: 613225-56-2
F1063-0967
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8 package records4 with current stock2 grade groups
- Product code: starshine_CAS613225-56-2
- Purity/Analytical Methods: >99.0%
613225-56-2 / 2-hydroxy-4-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
Basic Information
CAS
613225-56-2
Multi CAS
Yes
Molecular Formula
C24H24N2O5S2
Molecular Weight
484.600000
Exact Mass
484.112664
InChI
InChI=1S/C24H24N2O5S2/c1-15-6-8-16(9-7-15)13-20-22(29)26(24(32)33-20)12-4-2-3-5-21(28)25-17-10-11-18(23(30)31)19(27)14-17/h6-11,13-14,27H,2-5,12H2,1H3,(H,25,28)(H,30,31)/b20-13-
InChIKey
RNICWTYEMLCCAS-MOSHPQCFSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
133.22
TPSA
106.94
LogP / Solubility
WLOGP
4.8
MLOGP
4.26
XLogP3
4.9
Consensus LogP
4.65
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27
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
No
Synthetic Accessibility
2.5
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