![CAS 845781-54-6 5-[(3,4-ETHYLENEDIOXY)PHENYL]-5-OXOVALERIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/845781-54-6.gif)
CAS RN: 845781-54-6
5-[(3,4-ETHYLENEDIOXY)PHENYL]-5-OXOVALERIC ACID
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS845781-54-6
- Purity/Analytical Methods: >99.0%
845781-54-6 / 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoic acid
Basic Information
CAS
845781-54-6
Multi CAS
No
Molecular Formula
C13H14O5
Molecular Weight
250.250000
Exact Mass
250.084124
InChI
InChI=1S/C13H14O5/c14-10(2-1-3-13(15)16)9-4-5-11-12(8-9)18-7-6-17-11/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey
SZCDSMJFYQLPCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.25
TPSA
72.83
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
0.3
Consensus LogP
1.29
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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