CAS RN: 1261889-89-7
5-(4-hydroxyphenyl)benzene-1,3-dicarboxylic acid
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1261889-89-7
- Purity/Analytical Methods: >99.0%
1261889-89-7 / 5-(4-hydroxyphenyl)benzene-1,3-dicarboxylic acid
Basic Information
CAS
1261889-89-7
Multi CAS
No
Molecular Formula
C14H10O5
Molecular Weight
258.230000
Exact Mass
258.052823
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)O
InChI
InChI=1S/C14H10O5/c15-12-3-1-8(2-4-12)9-5-10(13(16)17)7-11(6-9)14(18)19/h1-7,15H,(H,16,17)(H,18,19)
InChIKey
PUEJCTNHESKEDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
67.46
TPSA
94.83
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.55
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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