CAS RN: 86361-55-9
Gnetol
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9 package records9 with current stock2 grade groups
- Product code: ICTG0371
- Purity/Analytical Methods: >97.0%(GC)
86361-55-9 / 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Basic Information
CAS
86361-55-9
Multi CAS
Yes
Molecular Formula
C14H12O4
Molecular Weight
244.240000
Exact Mass
244.073559
InChI
InChI=1S/C14H12O4/c15-10-6-9(7-11(16)8-10)4-5-12-13(17)2-1-3-14(12)18/h1-8,15-18H/b5-4+
InChIKey
DQULNTWGBBNZSC-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
68.47
TPSA
80.92
LogP / Solubility
WLOGP
2.68
MLOGP
2.36
XLogP3
2.8
Consensus LogP
2.61
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-2.31
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
