CAS RN: 569-83-5
XANTHOHUMOL
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6 package records0 with current stock1 grade group
- Product code: starshine_CAS569-83-5
- Purity/Analytical Methods: >99.0%
569-83-5 / 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Basic Information
CAS
569-83-5
Multi CAS
Yes
Molecular Formula
C21H22O5
Molecular Weight
354.400000
Exact Mass
354.146724
InChI
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3
InChIKey
ORXQGKIUCDPEAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
100.93
TPSA
86.99
LogP / Solubility
WLOGP
4.22
MLOGP
3.73
XLogP3
5.1
Consensus LogP
4.35
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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