CAS RN: 1331669-97-6
Benfotiamine-d5
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.20251116 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1331669-97-6
- Purity/Analytical Methods: >99.0%
1331669-97-6 / S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] 2,3,4,5,6-pentadeuteriobenzenecarbothioate
Basic Information
CAS
1331669-97-6
Multi CAS
No
Molecular Formula
C19H23N4O6PS
Molecular Weight
471.500000
Exact Mass
471.138976
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)S/C(=C(/C)\N(CC2=CN=C(N=C2N)C)C=O)/CCOP(=O)(O)O)[2H])[2H]
InChI
InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-/i3D,4D,5D,6D,7D
InChIKey
BTNNPSLJPBRMLZ-CSFUHONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
3
Molar refractivity
116.47
TPSA
155.94
LogP / Solubility
WLOGP
2.63
MLOGP
2.35
XLogP3
0.5
Consensus LogP
1.83
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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