CAS RN: 37951-13-6
FLAVOKAVAIN A, Analytical reference
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: LINF889680
37951-13-6 / (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
Basic Information
CAS
37951-13-6
Multi CAS
Yes
Molecular Formula
C18H18O5
Molecular Weight
314.300000
Exact Mass
314.115424
InChI
InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+
InChIKey
CGIBCVBDFUTMPT-RMKNXTFCSA-N
Physical Properties
Melting Point
113 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.57
TPSA
64.99
LogP / Solubility
WLOGP
3.31
MLOGP
2.93
XLogP3
3.8
Consensus LogP
3.35
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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