CAS RN: 15136-26-2
(S,S)-3-Isopropyl-6-methylpiperazine-2,5-dione
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS15136-26-2
- Purity/Analytical Methods: >99.0%
15136-26-2 / (3S,6S)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
Basic Information
CAS
15136-26-2
Multi CAS
No
Molecular Formula
C8H14N2O2
Molecular Weight
170.210000
Exact Mass
170.105528
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)C(C)C
InChI
InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1
InChIKey
ORLDMMKUTCCBSM-WDSKDSINSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.37
TPSA
58.2
LogP / Solubility
WLOGP
-0.35
MLOGP
-0.32
XLogP3
0.5
Consensus LogP
-0.06
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
Class (SILICOS-IT)
Very 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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS15142-87-7
- Purity/Analytical method: >99.0%
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