CAS RN: 54300-25-3
CYCLO(-ALA-HIS)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS54300-25-3
- Purity/Analytical Methods: >99.0%
54300-25-3 / (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-methylpiperazine-2,5-dione
Basic Information
CAS
54300-25-3
Multi CAS
Yes
Molecular Formula
C9H12N4O2
Molecular Weight
208.220000
Exact Mass
208.096026
InChI
InChI=1S/C9H12N4O2/c1-5-8(14)13-7(9(15)12-5)2-6-3-10-4-11-6/h3-5,7H,2H2,1H3,(H,10,11)(H,12,15)(H,13,14)/t5-,7-/m0/s1
InChIKey
KWWFDFUTSPWSFY-FSPLSTOPSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
51.83
TPSA
86.88
LogP / Solubility
WLOGP
-1.04
MLOGP
-0.92
XLogP3
-0.7
Consensus LogP
-0.89
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.51
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.39
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)
-4.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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