CAS RN: 98206-09-8
Piperazine, 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-, monohydrochloride
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- Product code: starshine_CAS98206-09-8
- Purity/Analytical Methods: >99.0%
98206-09-8 / 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride
Basic Information
CAS
98206-09-8
Multi CAS
Yes
Molecular Formula
C12H17CLN2O2
Molecular Weight
256.730000
Exact Mass
256.097856
InChI
InChI=1S/C12H16N2O2.ClH/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12;/h1-3,13H,4-9H2;1H
InChIKey
JFSOSUNPIXJCIX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.76
TPSA
33.73
LogP / Solubility
WLOGP
1.29
MLOGP
1.14
XLogP3
1.29
Consensus LogP
1.24
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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