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CAS 479-90-3 ARTEMISETIN(P) molecular structure lightbox
CAS RN: 479-90-3

ARTEMISETIN(P)

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  • Product code: starshine_CAS479-90-3
  • Purity/Analytical Methods: >99.0%
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479-90-3 / 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one

Standard CAS: 479-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
479-90-3
Multi CAS
No
Molecular Formula
C20H20O8
Molecular Weight
388.400000
Exact Mass
388.115818
InChI
InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3
InChIKey
RIGYMJVFEJNCKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
102.34
TPSA
96.59

LogP / Solubility

WLOGP
3.21
MLOGP
2.85
XLogP3
3.4
Consensus LogP
3.15
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble

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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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