CAS RN: 864937-28-0
1-(3-Bromopropyl)-1H-pyrrole-2,5-dione
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS864937-28-0
- Purity/Analytical Methods: >99.0%
864937-28-0 / 1-(3-bromopropyl)pyrrole-2,5-dione
Basic Information
CAS
864937-28-0
Multi CAS
No
Molecular Formula
BC7H8O2Rn
Molecular Weight
218.050000
Exact Mass
216.973840
InChI
InChI=1S/C7H8BrNO2/c8-4-1-5-9-6(10)2-3-7(9)11/h2-3H,1,4-5H2
InChIKey
XQTSHPKZMZENSB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
44.27
TPSA
37.38
LogP / Solubility
WLOGP
0.7
MLOGP
0.61
XLogP3
1.7
Consensus LogP
1
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately 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)
-3.56
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
1.5
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