CAS RN: 16364-35-5
CYCLO(-GLY-GLU)
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS16364-35-5
- Purity/Analytical Methods: >99.0%
16364-35-5 / 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoic acid
Basic Information
CAS
16364-35-5
Multi CAS
No
Molecular Formula
C7H10N2O4
Molecular Weight
186.170000
Exact Mass
186.064057
SMILES
C1C(=O)N[C@H](C(=O)N1)CCC(=O)O
InChI
InChI=1S/C7H10N2O4/c10-5-3-8-7(13)4(9-5)1-2-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1
InChIKey
WFLSPLQAZRBQJX-BYPYZUCNSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
41.81
TPSA
95.5
LogP / Solubility
WLOGP
-1.53
MLOGP
-1.35
XLogP3
-1.4
Consensus LogP
-1.43
Log S (ESOL)
0.17
Class (ESOL)
Highly soluble
Log S (Ali)
0.02
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.04
Class (SILICOS-IT)
Highly 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)
-4.94
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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