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CAS 1065559-56-9 SMND-309 molecular structure lightbox
CAS RN: 1065559-56-9

SMND-309

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Batchno.20260116 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1065559-56-9
  • Purity/Analytical Methods: >99.0%
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1065559-56-9 / (E)-2-[6-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

CHEMBL524273 | (2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | BDBM50479186

Standard CAS: 1065559-56-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1065559-56-9
Multi CAS
Yes
Molecular Formula
C18H14O8
Molecular Weight
358.300000
Exact Mass
358.068867
SMILES
C1=CC(=C(C=C1/C=C(\C2=C(C=CC(=C2O)O)/C=C/C(=O)O)/C(=O)O)O)O
InChI
InChI=1S/C18H14O8/c19-12-4-1-9(8-14(12)21)7-11(18(25)26)16-10(3-6-15(22)23)2-5-13(20)17(16)24/h1-8,19-21,24H,(H,22,23)(H,25,26)/b6-3+,11-7+
InChIKey
OAHRXWZJURTMHG-ACIWFXKJSA-N
Synonyms
CHEMBL524273 (2E)-2-{6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid BDBM50479186 F84512 (Z)-2-[6-[(E)-2-Carboxyethenyl]-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
6
Molar refractivity
91.72
TPSA
155.52

LogP / Solubility

WLOGP
2.23
MLOGP
1.98
XLogP3
2
Consensus LogP
2.07
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
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)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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