CAS RN: 22457-89-2
Benfotiamine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTB4711
- Purity/Analytical Methods: >98.0%(T)(HPLC)
22457-89-2 / S-[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
Basic Information
CAS
22457-89-2
Multi CAS
No
Molecular Formula
C19H23N4O6PS
Molecular Weight
466.400000
Exact Mass
466.107593
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C
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)
InChIKey
BTNNPSLJPBRMLZ-UHFFFAOYSA-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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