CAS RN: 442201-24-3

ReMogliflozin etabonate

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  • Product code: starshine_CAS442201-24-3
  • Purity/Analytical Methods: >99.0%
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442201-24-3 / ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate

Standard CAS: 442201-24-3 Multi CAS: Yes

Basic Information

CAS
442201-24-3
Multi CAS
Yes
Molecular Formula
C26H38N2O9
Molecular Weight
522.600000
Exact Mass
522.257731
InChI
InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1
InChIKey
UAOCLDQAQNNEAX-ABMICEGHSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
3
Molar refractivity
132.64
TPSA
141.73

LogP / Solubility

WLOGP
2.51
MLOGP
2.25
XLogP3
3
Consensus LogP
2.59
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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