CAS RN: 2154342-57-9
2-(2,6-dioxo-3-piperidinyl)-4-(1-piperazinyl)-1H-Isoindole-1,3(2H)-dione
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2154342-57-9
- Purity/Analytical Methods: >99.0%
2154342-57-9 / 2-(2,6-dioxopiperidin-3-yl)-4-piperazin-1-ylisoindole-1,3-dione
Basic Information
CAS
2154342-57-9
Multi CAS
No
Molecular Formula
C17H18N4O4
Molecular Weight
342.350000
Exact Mass
342.132805
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N4CCNCC4
InChI
InChI=1S/C17H18N4O4/c22-13-5-4-12(15(23)19-13)21-16(24)10-2-1-3-11(14(10)17(21)25)20-8-6-18-7-9-20/h1-3,12,18H,4-9H2,(H,19,22,23)
InChIKey
APURBVBIOACKLC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
88.2
TPSA
98.82
LogP / Solubility
WLOGP
-0.5
MLOGP
-0.43
XLogP3
-0.2
Consensus LogP
-0.38
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
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)
-5.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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