CAS RN: 186694-02-0
Fasudil Hydrochloride Hydrate
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS186694-02-0
- Purity/Analytical Methods: >99.0%
186694-02-0 / bis(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline);hydrate;dihydrochloride
Basic Information
CAS
186694-02-0
Multi CAS
No
Molecular Formula
C28H38Cl2N6O5S2
Molecular Weight
673.700000
Exact Mass
672.172216
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.O.Cl.Cl
InChI
InChI=1S/2C14H17N3O2S.2ClH.H2O/c2*18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;;;/h2*1,3-5,7,11,15H,2,6,8-10H2;2*1H;1H2
InChIKey
AACOJGPCMIDLEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
20
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
174.09
TPSA
156.1
LogP / Solubility
WLOGP
2.46
MLOGP
2.22
XLogP3
2.46
Consensus LogP
2.38
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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