CAS RN: 7608-44-8
artocarpin
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS7608-44-8
- Purity/Analytical Methods: >99.0%
7608-44-8 / 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-1-enyl)-3-(3-methylbut-2-enyl)chromen-4-one
Basic Information
CAS
7608-44-8
Multi CAS
Yes
Molecular Formula
C26H28O6
Molecular Weight
436.500000
Exact Mass
436.188589
InChI
InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
InChIKey
KRGDFVQWQJIMEK-RMKNXTFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
126.47
TPSA
100.13
LogP / Solubility
WLOGP
5.76
MLOGP
5.1
XLogP3
5.7
Consensus LogP
5.52
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
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)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS7613-16-3
- Purity/Analytical method: >99.0%
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