CAS RN: 1114491-57-4
Axinysone A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1114491-57-4
- Purity/Analytical Methods: >99.0%
1114491-57-4 / (1aS,4S,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
axinysone A | (1aS,4S,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one | (1aS,4S,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa(a)naphthalen-2-one
Basic Information
CAS
1114491-57-4
Multi CAS
Yes
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
C[C@H]1CC[C@@H](C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3(C)C)O
InChI
InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3/t8-,10-,12-,13+,15+/m0/s1
InChIKey
KDPNSOLPHGZUAY-NQRSEGCXSA-N
Synonyms
axinysone A
(1aS,4S,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
(1aS,4S,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa(a)naphthalen-2-one
RefChem:115851
CHEMBL461880
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.36
TPSA
37.3
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.1
Consensus LogP
2.31
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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