CAS RN: 159590-16-6
1,2-bis(2′-methyl-5′-bromothien-3′-yl)perfluorocyclopentene
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS159590-16-6
- Purity/Analytical Methods: >99.0%
159590-16-6 / 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene
Basic Information
CAS
159590-16-6
Multi CAS
No
Molecular Formula
C15H8Br2F6S2
Molecular Weight
526.200000
Exact Mass
525.831790
SMILES
CC1=C(C=C(S1)Br)C2=C(C(C(C2(F)F)(F)F)(F)F)C3=C(SC(=C3)Br)C
InChI
InChI=1S/C15H8Br2F6S2/c1-5-7(3-9(16)24-5)11-12(8-4-10(17)25-6(8)2)14(20,21)15(22,23)13(11,18)19/h3-4H,1-2H3
InChIKey
BBIYQGBVPMZXRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
95.17
TPSA
56.5000
LogP / Solubility
WLOGP
7.78
MLOGP
6.89
XLogP3
7
Consensus LogP
7.22
Log S (ESOL)
-8.17
Class (ESOL)
Insoluble
Log S (Ali)
-9.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.4
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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