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CAS 13058-13-4 3-(2,3,4-Trihydroxy-pheny… molecular structure lightbox
CAS RN: 13058-13-4

3-(2,3,4-Trihydroxy-pheny…

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Batchno.20260214 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13058-13-4
  • Purity/Analytical Methods: >99.0%
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13058-13-4 / (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid

Standard CAS: 13058-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13058-13-4
Multi CAS
No
Molecular Formula
C9H8O5
Molecular Weight
196.160000
Exact Mass
196.037173
SMILES
C1=CC(=C(C(=C1/C=C/C(=O)O)O)O)O
InChI
InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)/b4-2+
InChIKey
RHGWNBSOWGUGPA-DUXPYHPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
48.11
TPSA
97.99

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
0.8
Consensus LogP
0.83
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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