CAS RN: 72826-63-2
Deoxy Artemisinin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS72826-63-2
- Purity/Analytical Methods: >99.0%
72826-63-2 / (1R,4R,5S,8R,9S,12S)-12-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradec-6-en-3-one
Basic Information
CAS
72826-63-2
Multi CAS
Yes
Molecular Formula
C15H22O4
Molecular Weight
266.330000
Exact Mass
266.151809
InChI
InChI=1S/C15H22O4/c1-8-4-5-11-9(2)13(16)18-14-12(11)10(8)6-7-15(3,17)19-14/h4-5,8-12,14,17H,6-7H2,1-3H3/t8-,9-,10+,11-,12?,14+,15+/m1/s1
InChIKey
ZHHCFKHSMKRNCX-CRBWWJEESA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.76
TPSA
55.76
LogP / Solubility
WLOGP
2.08
MLOGP
1.84
XLogP3
2.4
Consensus LogP
2.11
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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