CAS RN: 3778-25-4
7”-O-Methylsciadopitysin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS3778-25-4
- Purity/Analytical Methods: >99.0%
3778-25-4 / 5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Basic Information
CAS
3778-25-4
Multi CAS
Yes
Molecular Formula
C34H26O10
Molecular Weight
594.600000
Exact Mass
594.152597
InChI
InChI=1S/C34H26O10/c1-39-19-8-5-17(6-9-19)27-15-24(37)33-25(38)16-29(42-4)31(34(33)44-27)21-11-18(7-10-26(21)41-3)28-14-23(36)32-22(35)12-20(40-2)13-30(32)43-28/h5-16,35,38H,1-4H3
InChIKey
VXQYICLHHMETFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
32
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
2
Molar refractivity
164.37
TPSA
137.8
LogP / Solubility
WLOGP
6.35
MLOGP
5.63
XLogP3
6.3
Consensus LogP
6.09
Log S (ESOL)
-7.6
Class (ESOL)
Insoluble
Log S (Ali)
-9.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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