![CAS 145915-60-2 5,6-BIS[(4-FLUOROPHENYL)AMINO]-1H-ISOINDOLE-1,3(2H)-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/145915-60-2.gif)
CAS RN: 145915-60-2
5,6-BIS[(4-FLUOROPHENYL)AMINO]-1H-ISOINDOLE-1,3(2H)-DIONE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS145915-60-2
- Purity/Analytical Methods: >99.0%
145915-60-2 / 5,6-bis(4-fluoroanilino)isoindole-1,3-dione
Basic Information
CAS
145915-60-2
Multi CAS
No
Molecular Formula
C20H13F2N3O2
Molecular Weight
365.300000
Exact Mass
365.097583
SMILES
C1=CC(=CC=C1NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=C(C=C4)F)F
InChI
InChI=1S/C20H13F2N3O2/c21-11-1-5-13(6-2-11)23-17-9-15-16(20(27)25-19(15)26)10-18(17)24-14-7-3-12(22)4-8-14/h1-10,23-24H,(H,25,26,27)
InChIKey
RONQPWQYDRPRGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
97.6
TPSA
70.23
LogP / Solubility
WLOGP
4.34
MLOGP
3.84
XLogP3
4
Consensus LogP
4.06
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87
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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