CAS RN: 5625-40-1
cyclo(tyrosyl-tyrosyl)
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS5625-40-1
- Purity/Analytical Methods: >99.0%
5625-40-1 / 3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Basic Information
CAS
5625-40-1
Multi CAS
Yes
Molecular Formula
C18H18N2O4
Molecular Weight
326.300000
Exact Mass
326.126657
InChI
InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)
InChIKey
NGPCLOGFGKJCBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
87.48
TPSA
98.66
LogP / Solubility
WLOGP
0.87
MLOGP
0.78
XLogP3
2
Consensus LogP
1.22
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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![CAS 5627-05-4 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5627-05-4.gif)
