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CAS 91742-10-8 HA-1004 HYDROCHLORIDE WEAK PROTEIN KINAS E I molecular structure lightbox
CAS RN: 91742-10-8

HA-1004 HYDROCHLORIDE WEAK PROTEIN KINAS E I

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  • Product code: starshine_CAS91742-10-8
  • Purity/Analytical Methods: >99.0%
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91742-10-8 / 2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]guanidine

Standard CAS: 91742-10-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91742-10-8
Multi CAS
Yes
Molecular Formula
C12H15N5O2S
Molecular Weight
293.350000
Exact Mass
293.094646
InChI
InChI=1S/C12H15N5O2S/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)
InChIKey
MZNDNBFMSVMUCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
77.61
TPSA
123.46

LogP / Solubility

WLOGP
-0.21
MLOGP
-0.18
XLogP3
-0.5
Consensus LogP
-0.3
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-4.66

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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