CAS RN: 578-19-8
BIS(2-CARBOXYPHENYL) SUCCINATE 95
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS578-19-8
- Purity/Analytical Methods: >99.0%
578-19-8 / 2-[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxybenzoic acid
Basic Information
CAS
578-19-8
Multi CAS
No
Molecular Formula
C18H14O8
Molecular Weight
358.300000
Exact Mass
358.068867
InChI
InChI=1S/C18H14O8/c19-15(25-13-7-3-1-5-11(13)17(21)22)9-10-16(20)26-14-8-4-2-6-12(14)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKey
PREOBXYMXLETCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
87.31
TPSA
127.2
LogP / Solubility
WLOGP
2.37
MLOGP
2.11
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
