CAS RN: 380487-65-0
alpha-Epoxydihydroartemisinic acid
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS380487-65-0
- Purity/Analytical Methods: >99.0%
380487-65-0 / (2R)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]propanoic acid
Basic Information
CAS
380487-65-0
Multi CAS
Yes
Molecular Formula
C15H24O3
Molecular Weight
252.350000
Exact Mass
252.172545
InChI
InChI=1S/C15H24O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8-13H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+,11+,12+,13+,15-/m1/s1
InChIKey
FRUVDMZCZGVCDC-KRIXLRNNSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.18
TPSA
49.83
LogP / Solubility
WLOGP
2.94
MLOGP
2.59
XLogP3
3.1
Consensus LogP
2.88
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.17
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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