CAS RN: 68684-55-9
Cocarboxylase tetrahydrate
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS68684-55-9
- Purity/Analytical Methods: >99.0%
68684-55-9 / [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate;tetrahydrate
Basic Information
CAS
68684-55-9
Multi CAS
Yes
Molecular Formula
C12H26N4O11P2S
Molecular Weight
496.370000
Exact Mass
496.079403
InChI
InChI=1S/C12H18N4O7P2S.4H2O/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);4*1H2
InChIKey
KLOLNRGPRQYTIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
11
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
3
Molar refractivity
104.38
TPSA
297.8
LogP / Solubility
WLOGP
-3.09
MLOGP
-2.68
XLogP3
-3.09
Consensus LogP
-2.95
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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