![CAS 848591-86-6 5-BENZYL-TETRAHYDROPYRROLO[3,4-C]PYRROLE-1,3(2H,3AH)-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8832612.gif)
CAS RN: 848591-86-6
5-BENZYL-TETRAHYDROPYRROLO[3,4-C]PYRROLE-1,3(2H,3AH)-DIONE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS848591-86-6
- Purity/Analytical Methods: >99.0%
848591-86-6 / 5-benzyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
Basic Information
CAS
848591-86-6
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
InChI
InChI=1S/C13H14N2O2/c16-12-10-7-15(8-11(10)13(17)14-12)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16,17)
InChIKey
COFHBZBIKPEYNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.85
TPSA
49.41
LogP / Solubility
WLOGP
0.39
MLOGP
0.35
XLogP3
0.3
Consensus LogP
0.35
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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