CAS RN: 390367-50-7
1H-Isoindole-1,3(2H)-dione, 4-(2-aminoethoxy)-2-(2,6-dioxo-3-piperidinyl)-
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS390367-50-7
- Purity/Analytical Methods: >99.0%
390367-50-7 / 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Basic Information
CAS
390367-50-7
Multi CAS
No
Molecular Formula
C15H15N3O5
Molecular Weight
317.300000
Exact Mass
317.101171
InChI
InChI=1S/C15H15N3O5/c16-6-7-23-10-3-1-2-8-12(10)15(22)18(14(8)21)9-4-5-11(19)17-13(9)20/h1-3,9H,4-7,16H2,(H,17,19,20)
InChIKey
AXEKUDWMPOBTMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
77.66
TPSA
118.8
LogP / Solubility
WLOGP
-0.57
MLOGP
-0.49
XLogP3
-0.6
Consensus LogP
-0.55
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-5.06
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
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