CAS RN: 499793-28-1
4-(3,5-Dicarboxyphenoxy)phthalic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250224 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LIND914137
499793-28-1 / 4-(3,5-dicarboxyphenoxy)phthalic acid
Basic Information
CAS
499793-28-1
Multi CAS
No
Molecular Formula
C16H10O9
Molecular Weight
346.240000
Exact Mass
346.032482
InChI
InChI=1S/C16H10O9/c17-13(18)7-3-8(14(19)20)5-10(4-7)25-9-1-2-11(15(21)22)12(6-9)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
OGUIFUSXHAAKGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
80.8
TPSA
158.43
LogP / Solubility
WLOGP
2.27
MLOGP
2.02
XLogP3
1.6
Consensus LogP
1.96
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
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
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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