![CAS 158732-59-3 2-Propenoic acid,3-[2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-, (2E)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/158732-59-3.gif)
CAS RN: 158732-59-3
2-Propenoic acid,3-[2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-, (2E)-
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS158732-59-3
- Purity/Analytical Methods: >99.0%
158732-59-3 / (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoic acid
Basic Information
CAS
158732-59-3
Multi CAS
No
Molecular Formula
C17H14O6
Molecular Weight
314.290000
Exact Mass
314.079038
SMILES
C1=CC(=C(C=C1/C=C/C2=C(C=CC(=C2O)O)/C=C/C(=O)O)O)O
InChI
InChI=1S/C17H14O6/c18-13-6-2-10(9-15(13)20)1-5-12-11(4-8-16(21)22)3-7-14(19)17(12)23/h1-9,18-20,23H,(H,21,22)/b5-1+,8-4+
InChIKey
PULWRMOKQNWQBD-LZSLGQGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
5
Molar refractivity
85.14
TPSA
118.22
LogP / Solubility
WLOGP
2.78
MLOGP
2.46
XLogP3
2.7
Consensus LogP
2.65
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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