CAS RN: 478-28-4
Pseudoaspidin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS478-28-4
- Purity/Analytical Methods: >99.0%
478-28-4 / 1-[3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
Basic Information
CAS
478-28-4
Multi CAS
No
Molecular Formula
C25H32O8
Molecular Weight
460.500000
Exact Mass
460.209718
InChI
InChI=1S/C25H32O8/c1-7-9-16(26)18-22(30)14(20(28)12(3)24(18)32-5)11-15-21(29)13(4)25(33-6)19(23(15)31)17(27)10-8-2/h28-31H,7-11H2,1-6H3
InChIKey
ASBDWVACJRRBIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
4
Molar refractivity
123.4
TPSA
133.52
LogP / Solubility
WLOGP
4.7
MLOGP
4.17
XLogP3
5.2
Consensus LogP
4.69
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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