CAS RN: 155558-32-0
Hydroxyfasudil Hydrochloride
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: ICTH1745
- Purity/Analytical Methods: >98.0%(HPLC)
155558-32-0 / 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride
Basic Information
CAS
155558-32-0
Multi CAS
No
Molecular Formula
C14H18ClN3O3S
Molecular Weight
343.800000
Exact Mass
343.075740
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O.Cl
InChI
InChI=1S/C14H17N3O3S.ClH/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17;/h1,3-5,7,15H,2,6,8-10H2,(H,16,18);1H
InChIKey
XWWFOUVDVJGNNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.06
TPSA
82.27
LogP / Solubility
WLOGP
0.93
MLOGP
0.84
XLogP3
0.93
Consensus LogP
0.9
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.91
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)
-4.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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