CAS RN: 83643-88-3
(S)-AMPA
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS83643-88-3
- Purity/Analytical Methods: >99.0%
83643-88-3 / 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
Basic Information
CAS
83643-88-3
Multi CAS
Yes
Molecular Formula
C7H10N2O4
Molecular Weight
186.170000
Exact Mass
186.064057
InChI
InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKey
UUDAMDVQRQNNHZ-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
43.38
TPSA
109.32
LogP / Solubility
WLOGP
-0.77
MLOGP
-0.68
XLogP3
-3.2
Consensus LogP
-1.55
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
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)
-4.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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