CAS RN: 58436-29-6
(E)-3-Hydroxy-4′,5-dimethoxystilbene
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS58436-29-6
- Purity/Analytical Methods: >99.0%
58436-29-6 / 3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenol
Basic Information
CAS
58436-29-6
Multi CAS
Yes
Molecular Formula
C16H16O3
Molecular Weight
256.300000
Exact Mass
256.109944
InChI
InChI=1S/C16H16O3/c1-18-15-7-5-12(6-8-15)3-4-13-9-14(17)11-16(10-13)19-2/h3-11,17H,1-2H3/b4-3+
InChIKey
ULMJJZHWFJYIMM-ONEGZZNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.58
TPSA
38.69
LogP / Solubility
WLOGP
3.58
MLOGP
3.16
XLogP3
3.8
Consensus LogP
3.51
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly 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)
-1.74
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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