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CAS RN: 34161-23-4
FIPEXIDE HYDROCHLORIDE
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS34161-23-4
- Purity/Analytical Methods: >99.0%
34161-23-4 / 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
Basic Information
CAS
34161-23-4
Multi CAS
Yes
Molecular Formula
C20H22CL2N2O4
Molecular Weight
425.300000
Exact Mass
424.095663
InChI
InChI=1S/C20H21ClN2O4.ClH/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18;/h1-6,11H,7-10,12-14H2;1H
InChIKey
MVOWQBJZZKOQNU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
108.62
TPSA
51.24
LogP / Solubility
WLOGP
3.21
MLOGP
2.86
XLogP3
3.21
Consensus LogP
3.09
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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