CAS RN: 73825-95-3
2,2′-(2-Hydroxypropane-1,3-diyl)bis(2H-isoindole-1,3-dione)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS73825-95-3
- Purity/Analytical Methods: >99.0%
73825-95-3 / 2-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]isoindole-1,3-dione
Basic Information
CAS
73825-95-3
Multi CAS
Yes
Molecular Formula
C19H14N2O5
Molecular Weight
350.300000
Exact Mass
350.090272
InChI
InChI=1S/C19H14N2O5/c22-11(9-20-16(23)12-5-1-2-6-13(12)17(20)24)10-21-18(25)14-7-3-4-8-15(14)19(21)26/h1-8,11,22H,9-10H2
InChIKey
PAMYSJPCAPDCNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.16
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.62
TPSA
94.99
LogP / Solubility
WLOGP
0.94
MLOGP
0.84
XLogP3
1
Consensus LogP
0.93
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-4.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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