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CAS 1799725-26-0 GSK180 molecular structure lightbox
CAS RN: 1799725-26-0

GSK180

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Batchno.20260130 2mg Out of stock Inquiry
  • Product code: starshine_CAS1799725-26-0
  • Purity/Analytical Methods: >99.0%
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1799725-26-0 / 3-(5,6-dichloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

Standard CAS: 1799725-26-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799725-26-0
Multi CAS
No
Molecular Formula
C10H7Cl2NO4
Molecular Weight
276.070000
Exact Mass
274.975213
SMILES
C1=C2C(=CC(=C1Cl)Cl)OC(=O)N2CCC(=O)O
InChI
InChI=1S/C10H7Cl2NO4/c11-5-3-7-8(4-6(5)12)17-10(16)13(7)2-1-9(14)15/h3-4H,1-2H2,(H,14,15)
InChIKey
MIGAKMWKMLYGJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.75
TPSA
72.44

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.1
Consensus LogP
2.19
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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