![CAS 571159-05-2 2-CHLORO-1-[1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]-1-ETHANONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/571159-05-2.gif)
CAS RN: 571159-05-2
2-CHLORO-1-[1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]-1-ETHANONE
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS571159-05-2
- Purity/Analytical Methods: >99.0%
571159-05-2 / 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
Basic Information
CAS
571159-05-2
Multi CAS
No
Molecular Formula
C14H13CL2NO
Molecular Weight
282.200000
Exact Mass
281.037419
InChI
InChI=1S/C14H13Cl2NO/c1-9-7-13(14(18)8-15)10(2)17(9)12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3
InChIKey
OYEPFHWXRWTABW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
75.3
TPSA
22
LogP / Solubility
WLOGP
4.17
MLOGP
3.68
XLogP3
4.1
Consensus LogP
3.98
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48
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
No
Synthetic Accessibility
1.5
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