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CAS 92564-34-6 HA-1004 DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 92564-34-6

HA-1004 DIHYDROCHLORIDE

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  • Product code: starshine_CAS92564-34-6
  • Purity/Analytical Methods: >99.0%
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92564-34-6 / 2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]guanidine;hydrochloride

Standard CAS: 92564-34-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
92564-34-6
Multi CAS
Yes
Molecular Formula
C12H16CLN5O2S
Molecular Weight
329.810000
Exact Mass
329.071324
InChI
InChI=1S/C12H15N5O2S.ClH/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11;/h1-5,8,17H,6-7H2,(H4,13,14,16);1H
InChIKey
GUGJQAFPKZZOIV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
84.86
TPSA
123.46

LogP / Solubility

WLOGP
0.21
MLOGP
0.2
XLogP3
0.21
Consensus LogP
0.21
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-4.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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