CAS RN: 1632287-34-3

Dapagliflozin mono acetyl impurity

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  • Product code: starshine_CAS1632287-34-3
  • Purity/Analytical Methods: >99.0%
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1632287-34-3 / [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Standard CAS: 1632287-34-3 Multi CAS: No

Basic Information

CAS
1632287-34-3
Multi CAS
No
Molecular Formula
C23H27ClO7
Molecular Weight
450.900000
Exact Mass
450.144531
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O)Cl
InChI
InChI=1S/C23H27ClO7/c1-3-29-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)24)23-22(28)21(27)20(26)19(31-23)12-30-13(2)25/h4-9,11,19-23,26-28H,3,10,12H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKey
BUEQNLXFYWBZES-ZQGJOIPISA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
114.14
TPSA
105.45

LogP / Solubility

WLOGP
2.42
MLOGP
2.16
XLogP3
2.4
Consensus LogP
2.33
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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