CAS RN: 854056-07-8

Ropivacaine mesylate

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  • Product code: starshine_CAS854056-07-8
  • Purity/Analytical Methods: >99.0%
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854056-07-8 / (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;methanesulfonic acid

Standard CAS: 854056-07-8 Multi CAS: Yes

Basic Information

CAS
854056-07-8
Multi CAS
Yes
Molecular Formula
C18H30N2O4S
Molecular Weight
370.500000
Exact Mass
370.192629
InChI
InChI=1S/C17H26N2O.CH4O3S/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;1-5(2,3)4/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H3,(H,2,3,4)/t15-;/m0./s1
InChIKey
YPTSIOMXZOPKAF-RSAXXLAASA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
101.52
TPSA
86.71

LogP / Solubility

WLOGP
3.01
MLOGP
2.67
XLogP3
3.01
Consensus LogP
2.9
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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
Yes
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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