CAS RN: 717883-04-0
1,1′-(2,5-dibromo-1,4-phenylene)diethanone
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS717883-04-0
- Purity/Analytical Methods: >99.0%
717883-04-0 / 1-(4-acetyl-2,5-dibromophenyl)ethanone
Basic Information
CAS
717883-04-0
Multi CAS
No
Molecular Formula
C10H8BR2O2
Molecular Weight
319.980000
Exact Mass
319.887060
InChI
InChI=1S/C10H8Br2O2/c1-5(13)7-3-10(12)8(6(2)14)4-9(7)11/h3-4H,1-2H3
InChIKey
BYCHGOQCJHVYFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
61.85
TPSA
34.14
LogP / Solubility
WLOGP
3.62
MLOGP
3.2
XLogP3
2.7
Consensus LogP
3.17
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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