CAS RN: 1997338-61-0
Canagliflozin D4
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260519 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1997338-61-0
- Purity/Analytical Methods: >99.0%
1997338-61-0 / (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(2,3,5,6-tetradeuterio-4-fluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol
Basic Information
CAS
1997338-61-0
Multi CAS
No
Molecular Formula
C24H25FO5S
Molecular Weight
448.500000
Exact Mass
448.165780
SMILES
[2H]C1=C(C(=C(C(=C1C2=CC=C(S2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[2H])[2H])F)[2H]
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/i4D,5D,6D,7D
InChIKey
XTNGUQKDFGDXSJ-OQRSEGJPSA-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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