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CAS 136087-85-9 Fidarestat molecular structure lightbox
CAS RN: 136087-85-9

Fidarestat

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Batchno.20260620 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS136087-85-9
  • Purity/Analytical Methods: >99.0%
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136087-85-9 / (2S,4S)-6-fluoro-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-2-carboxamide

Standard CAS: 136087-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136087-85-9
Multi CAS
No
Molecular Formula
C12H10FN3O4
Molecular Weight
279.220000
Exact Mass
279.065534
SMILES
C1[C@H](OC2=C([C@]13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N
InChI
InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
InChIKey
WAAPEIZFCHNLKK-UFBFGSQYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
62.98
TPSA
110.52

LogP / Solubility

WLOGP
-0.5
MLOGP
-0.43
XLogP3
-0.3
Consensus LogP
-0.41
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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