CAS RN: 2653318-15-9
Propanedinitrile, 2-(5-bromo-4-fluoro-2,3-dihydro-3-oxo-1H-inden-1-ylidene)-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2653318-15-9
- Purity/Analytical Methods: >99.0%
2653318-15-9 / 2-(5-bromo-4-fluoro-3-oxoinden-1-ylidene)propanedinitrile
Basic Information
CAS
2653318-15-9
Multi CAS
No
Molecular Formula
C12H4BrFN2O
Molecular Weight
291.070000
Exact Mass
289.949100
SMILES
C1C(=C(C#N)C#N)C2=C(C1=O)C(=C(C=C2)Br)F
InChI
InChI=1S/C12H4BrFN2O/c13-9-2-1-7-8(6(4-15)5-16)3-10(17)11(7)12(9)14/h1-2H,3H2
InChIKey
ARLADIOEGJQJDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.08
H-bond acceptors
3
Molar refractivity
61.19
TPSA
64.65
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
1.9
Consensus LogP
2.5
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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