CAS RN: 520-42-3
asebogenin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS520-42-3
- Purity/Analytical Methods: >99.0%
520-42-3 / 1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
Basic Information
CAS
520-42-3
Multi CAS
No
Molecular Formula
C16H16O5
Molecular Weight
288.290000
Exact Mass
288.099774
InChI
InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3
InChIKey
UPXIBKPHJYQSGP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
77.08
TPSA
86.99
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
3
Consensus LogP
2.65
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
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)
-2.61
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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