CAS RN: 29376-68-9
Thevetiaflavone
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS29376-68-9
- Purity/Analytical Methods: >99.0%
29376-68-9 / 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one
Basic Information
CAS
29376-68-9
Multi CAS
Yes
Molecular Formula
C16H12O5
Molecular Weight
284.260000
Exact Mass
284.068473
InChI
InChI=1S/C16H12O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
InChIKey
YQABHAHJGSNVQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.8
TPSA
79.9
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
1.5
Consensus LogP
2.31
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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