CAS RN: 94367-35-8
L-METHIONINE 4-METHYL-7-COUMARINYLAMIDE TRIFLUOROACETATE
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS94367-35-8
- Purity/Analytical Methods: >99.0%
94367-35-8 / (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-methylsulfanylbutanamide;2,2,2-trifluoroacetic acid
Basic Information
CAS
94367-35-8
Multi CAS
Yes
Molecular Formula
C17F3H19N2O5S
Molecular Weight
420.400000
Exact Mass
420.096677
InChI
InChI=1S/C15H18N2O3S.C2HF3O2/c1-9-7-14(18)20-13-8-10(3-4-11(9)13)17-15(19)12(16)5-6-21-2;3-2(4,5)1(6)7/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,19);(H,6,7)/t12-;/m0./s1
InChIKey
VSAUWUJWXBUSEU-YDALLXLXSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
100.52
TPSA
122.63
LogP / Solubility
WLOGP
2.75
MLOGP
2.45
XLogP3
2.75
Consensus LogP
2.65
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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