CAS RN: 6093-59-0
(E)-3-(3,4,5-trihydroxyphenyl)acrylic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS6093-59-0
- Purity/Analytical Methods: >99.0%
6093-59-0 / 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
Basic Information
CAS
6093-59-0
Multi CAS
Yes
Molecular Formula
C9H8O5
Molecular Weight
196.160000
Exact Mass
196.037173
InChI
InChI=1S/C9H8O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,10-11,14H,(H,12,13)/b2-1+
InChIKey
ACEAELOMUCBPJP-OWOJBTEDSA-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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