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CAS 2131798-13-3 GSK-656 molecular structure lightbox
CAS RN: 2131798-13-3

GSK-656

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260213 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2131798-13-3
  • Purity/Analytical Methods: >99.0%
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2131798-13-3 / 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride

Standard CAS: 2131798-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2131798-13-3
Multi CAS
No
Molecular Formula
C10H14BCl2NO4
Molecular Weight
293.940000
Exact Mass
293.039294
SMILES
B1(C2=C(C=CC(=C2[C@H](O1)CN)Cl)OCCO)O.Cl
InChI
InChI=1S/C10H13BClNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H/t8-;/m1./s1
InChIKey
FUOKBESTQMGROA-DDWIOCJRSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
71.77
TPSA
84.94

LogP / Solubility

WLOGP
-0.15
MLOGP
-0.12
XLogP3
-0.15
Consensus LogP
-0.14
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-4.62

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
2

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