CAS RN: 61434-67-1
cis Resveratrol
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5 package records4 with current stock3 grade groups
- Product code: starshine_CAS61434-67-1
- Purity/Analytical Methods: >99.0%
61434-67-1 / 5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Basic Information
CAS
61434-67-1
Multi CAS
Yes
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
InChI
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-
InChIKey
LUKBXSAWLPMMSZ-UPHRSURJSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
66.81
TPSA
60.69
LogP / Solubility
WLOGP
2.97
MLOGP
2.62
XLogP3
3.1
Consensus LogP
2.9
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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