CAS RN: 941575-71-9
3-(5-BroMo-1-Methyl-1H-indol-3-yl)-4-(benzofuran-3-yl)pyrrole-2,5-dione
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS941575-71-9
- Purity/Analytical Methods: >99.0%
941575-71-9 / 3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione
Basic Information
CAS
941575-71-9
Multi CAS
No
Molecular Formula
BC21H13O3Rn2
Molecular Weight
421.200000
Exact Mass
420.010950
InChI
InChI=1S/C21H13BrN2O3/c1-24-9-14(13-8-11(22)6-7-16(13)24)18-19(21(26)23-20(18)25)15-10-27-17-5-3-2-4-12(15)17/h2-10H,1H3,(H,23,25,26)
InChIKey
QKQJCKAXFJBYKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.8
TPSA
64.24
LogP / Solubility
WLOGP
4.25
MLOGP
3.77
XLogP3
3.7
Consensus LogP
3.91
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.17
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)
-2.27
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
3.5
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