CAS RN: 3644-61-9
Tolperisone hydrochloride
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS3644-61-9
- Purity/Analytical Methods: >99.0%
3644-61-9 / 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
Basic Information
CAS
3644-61-9
Multi CAS
Yes
Molecular Formula
C16H24CLNO
Molecular Weight
281.820000
Exact Mass
281.154642
InChI
InChI=1S/C16H23NO.ClH/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;/h6-9,14H,3-5,10-12H2,1-2H3;1H
InChIKey
ZBUVYROEHQQAKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.21
TPSA
20.31
LogP / Solubility
WLOGP
3.72
MLOGP
3.28
XLogP3
3.72
Consensus LogP
3.57
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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