CAS RN: 2244568-06-5
1H-Isoindole-1,3(2H)-dione, 4-hydroxy-2-(1-methyl-2,6-dioxo-3-piperidinyl)-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2244568-06-5
- Purity/Analytical Methods: >99.0%
2244568-06-5 / 4-hydroxy-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Basic Information
CAS
2244568-06-5
Multi CAS
No
Molecular Formula
C14H12N2O5
Molecular Weight
288.250000
Exact Mass
288.074621
SMILES
CN1C(=O)CCC(C1=O)N2C(=O)C3=C(C2=O)C(=CC=C3)O
InChI
InChI=1S/C14H12N2O5/c1-15-10(18)6-5-8(13(15)20)16-12(19)7-3-2-4-9(17)11(7)14(16)21/h2-4,8,17H,5-6H2,1H3
InChIKey
DYFPLJSQQAPUSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.41
TPSA
94.99
LogP / Solubility
WLOGP
0.14
MLOGP
0.13
XLogP3
0.5
Consensus LogP
0.26
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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