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CAS 62949-93-3 Morusinol molecular structure lightbox
CAS RN: 62949-93-3

Morusinol

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  • Product code: starshine_CAS62949-93-3
  • Purity/Analytical Methods: >99.0%
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62949-93-3 / 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one

Standard CAS: 62949-93-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
62949-93-3
Multi CAS
No
Molecular Formula
C25H26O7
Molecular Weight
438.500000
Exact Mass
438.167853
InChI
InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
InChIKey
AFOKZNPZDXHDHD-UHFFFAOYSA-N

Physical Properties

Melting Point
215 - 216 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
121.27
TPSA
120.36

LogP / Solubility

WLOGP
4.46
MLOGP
3.96
XLogP3
4.1
Consensus LogP
4.17
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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