![CAS 56049-88-8 [(6,7-dichloro-2,3-dihydro-2-methyl-1-oxo-2-phenyl-1H-inden-5-yl)oxy]acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/56049-88-8.gif)
CAS RN: 56049-88-8
[(6,7-dichloro-2,3-dihydro-2-methyl-1-oxo-2-phenyl-1H-inden-5-yl)oxy]acetic acid
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- Product code: starshine_CAS56049-88-8
- Purity/Analytical Methods: >99.0%
56049-88-8 / 2-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]acetic acid
Basic Information
CAS
56049-88-8
Multi CAS
No
Molecular Formula
C18H14CL2O4
Molecular Weight
365.200000
Exact Mass
364.026914
InChI
InChI=1S/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22)
InChIKey
PRKWVSHZYDOZLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
91.42
TPSA
63.6
LogP / Solubility
WLOGP
4.15
MLOGP
3.67
XLogP3
4.5
Consensus LogP
4.11
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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