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CAS 99464-64-9 Ampiroxicam molecular structure lightbox
CAS RN: 99464-64-9

Ampiroxicam

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Batchno.20260221 1g In stock Inquiry
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  • Product code: starshine_CAS99464-64-9
  • Purity/Analytical Methods: >99.0%
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99464-64-9 / ethyl 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl]oxy]ethyl carbonate

Standard CAS: 99464-64-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99464-64-9
Multi CAS
Yes
Molecular Formula
C20H21N3O7S
Molecular Weight
447.500000
Exact Mass
447.110021
InChI
InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)
InChIKey
LSNWBKACGXCGAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
109.83
TPSA
124.13

LogP / Solubility

WLOGP
2.56
MLOGP
2.28
XLogP3
4
Consensus LogP
2.95
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.63

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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