CAS RN: 273724-21-3
THIAMINE MONOPHOSPHATE CHLORIDE*DIHYDRAT E
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS273724-21-3
- Purity/Analytical Methods: >99.0%
273724-21-3 / 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate chloride
Basic Information
CAS
273724-21-3
Multi CAS
No
Molecular Formula
C12H18ClN4O4PS
Molecular Weight
380.790000
Exact Mass
380.047491
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.[Cl-]
InChI
InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H
InChIKey
GUGWNSHJDUEHNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
81.23
TPSA
122.44
LogP / Solubility
WLOGP
-2.27
MLOGP
-1.98
XLogP3
-2.27
Consensus LogP
-2.17
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.97
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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