CAS RN: 39986-86-2
p-Hydroxy-5,6-dehydrokawain
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS39986-86-2
- Purity/Analytical Methods: >99.0%
39986-86-2 / 6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-methoxypyran-2-one
Basic Information
CAS
39986-86-2
Multi CAS
Yes
Molecular Formula
C14H12O4
Molecular Weight
244.240000
Exact Mass
244.073559
InChI
InChI=1S/C14H12O4/c1-17-13-8-12(18-14(16)9-13)7-4-10-2-5-11(15)6-3-10/h2-9,15H,1H3/b7-4+
InChIKey
VWYHYOYHRIWSJU-QPJJXVBHSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.56
TPSA
59.67
LogP / Solubility
WLOGP
2.52
MLOGP
2.23
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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