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CAS 210297-47-5 HA-100 (hydrochloride) molecular structure lightbox
CAS RN: 210297-47-5

HA-100 (hydrochloride)

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  • Product code: starshine_CAS210297-47-5
  • Purity/Analytical Methods: >99.0%
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210297-47-5 / 5-piperazin-1-ylsulfonylisoquinoline;dihydrochloride

Standard CAS: 210297-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210297-47-5
Multi CAS
No
Molecular Formula
C13H17Cl2N3O2S
Molecular Weight
350.300000
Exact Mass
349.041853
SMILES
C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl.Cl
InChI
InChI=1S/C13H15N3O2S.2ClH/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13;;/h1-5,10,14H,6-9H2;2*1H
InChIKey
ZKQAPKKKTQCVKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.87
TPSA
62.3

LogP / Solubility

WLOGP
1.67
MLOGP
1.49
XLogP3
1.67
Consensus LogP
1.61
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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