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CAS 2135600-76-7 LSZ-102 molecular structure lightbox
CAS RN: 2135600-76-7

LSZ-102

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260504 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2135600-76-7
  • Purity/Analytical Methods: >99.0%
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2135600-76-7 / (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

Standard CAS: 2135600-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2135600-76-7
Multi CAS
No
Molecular Formula
C25H17F3O4S
Molecular Weight
470.500000
Exact Mass
470.079965
SMILES
CC(C1=C(C=CC(=C1)F)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)/C=C/C(=O)O)(F)F
InChI
InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
InChIKey
SJXNPGGVGZXKKI-NYYWCZLTSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
121.64
TPSA
66.76

LogP / Solubility

WLOGP
7.41
MLOGP
6.56
XLogP3
6.6
Consensus LogP
6.86
Log S (ESOL)
-7.5
Class (ESOL)
Insoluble
Log S (Ali)
-8.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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