CAS RN: 59725-61-0
1-OXO-2,3-DIHYDRO-1H-INDEN-4-YL BENZOATE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS59725-61-0
- Purity/Analytical Methods: >99.0%
59725-61-0 / (1-oxo-2,3-dihydroinden-4-yl) benzoate
Basic Information
CAS
59725-61-0
Multi CAS
Yes
Molecular Formula
C16H12O3
Molecular Weight
252.260000
Exact Mass
252.078644
InChI
InChI=1S/C16H12O3/c17-14-10-9-13-12(14)7-4-8-15(13)19-16(18)11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKey
VZMQQMAQHFBMGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
70.49
TPSA
43.37
LogP / Solubility
WLOGP
3.03
MLOGP
2.68
XLogP3
3.1
Consensus LogP
2.94
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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