CAS RN: 816454-25-8
1,2-dibenzyl 3-tert-butyl piperazine-1,2,3-tricarboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260306 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS816454-25-8
- Purity/Analytical Methods: >99.0%
816454-25-8 / (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid
Basic Information
CAS
816454-25-8
Multi CAS
Yes
Molecular Formula
C21H22N2O6
Molecular Weight
398.400000
Exact Mass
398.147786
InChI
InChI=1S/C25H30N2O6/c1-25(2,3)33-22(28)20-21(23(29)31-16-18-10-6-4-7-11-18)27(15-14-26-20)24(30)32-17-19-12-8-5-9-13-19/h4-13,20-21,26H,14-17H2,1-3H3
InChIKey
XTRURUUHNQASGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
102.46
TPSA
96.38
LogP / Solubility
WLOGP
3.43
MLOGP
3.04
XLogP3
3.3
Consensus LogP
3.26
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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