CAS RN: 4549-02-4
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- Product code: starshine_CAS4549-02-4
- Purity/Analytical Methods: >99.0%
4549-02-4 / (3S,8aS)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Basic Information
CAS
4549-02-4
Multi CAS
Yes
Molecular Formula
C14H16N2O3
Molecular Weight
260.290000
Exact Mass
260.116092
InChI
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1
InChIKey
LSGOTAXPWMCUCK-RYUDHWBXSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.48
TPSA
69.64
LogP / Solubility
WLOGP
0.42
MLOGP
0.38
XLogP3
1
Consensus LogP
0.6
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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