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CAS 113276-94-1 H-8 DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 113276-94-1

H-8 DIHYDROCHLORIDE

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  • Product code: starshine_CAS113276-94-1
  • Purity/Analytical Methods: >99.0%
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113276-94-1 / N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide;dihydrochloride

H-8 dihydrochloride | H-8, Dihydrochloride | H-8 (dihydrochloride)

Standard CAS: 113276-94-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113276-94-1
Multi CAS
Yes
Molecular Formula
C12H17Cl2N3O2S
Molecular Weight
338.300000
Exact Mass
337.041853
SMILES
CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2.Cl.Cl
InChI
InChI=1S/C12H15N3O2S.2ClH/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12;;/h2-6,9,13,15H,7-8H2,1H3;2*1H
InChIKey
RJJLZYZEVNCZIW-UHFFFAOYSA-N
Synonyms
H-8 dihydrochloride H-8, Dihydrochloride H-8 (dihydrochloride) N-[2-(Methylamino)ethyl]-5-isoquinolinesulfonamide dihydrochloride H8 dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.35
TPSA
71.09

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
1.58
Consensus LogP
1.52
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-3.66

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
1.5

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