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CAS 1589590-87-3 Canagliflozin α Isomer molecular structure lightbox
CAS RN: 1589590-87-3

Canagliflozin α Isomer

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260410 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1589590-87-3
  • Purity/Analytical Methods: >99.0%
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1589590-87-3 / (2R,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 1589590-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1589590-87-3
Multi CAS
No
Molecular Formula
C24H25FO5S
Molecular Weight
444.500000
Exact Mass
444.140673
SMILES
CC1=C(C=C(C=C1)[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChI
InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24-/m1/s1
InChIKey
XTNGUQKDFGDXSJ-PFKOEMKTSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
116.42
TPSA
90.15

LogP / Solubility

WLOGP
2.97
MLOGP
2.64
XLogP3
3.2
Consensus LogP
2.94
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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