CAS RN: 485-80-3
S-adenosylmethionine
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS485-80-3
- Purity/Analytical Methods: >99.0%
485-80-3 / (3-amino-3-carboxypropyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
Basic Information
CAS
485-80-3
Multi CAS
Yes
Molecular Formula
C15H23N6O5S
Molecular Weight
399.400000
Exact Mass
399.145064
InChI
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1
InChIKey
MEFKEPWMEQBLKI-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
5
Molar refractivity
98.91
TPSA
182.63
LogP / Solubility
WLOGP
-1.92
MLOGP
-1.67
XLogP3
-3.5
Consensus LogP
-2.36
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
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)
-6.52
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
5.5
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