CAS RN: 115356-18-8
Kanshone A
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS115356-18-8
- Purity/Analytical Methods: >99.0%
115356-18-8 / (4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
Kanshone A | (4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one | RefChem:150913
Basic Information
CAS
115356-18-8
Multi CAS
Yes
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
C[C@@H]1CCC=C2[C@]1([C@@H](C=CC2=O)C(C)(C)O)C
InChI
InChI=1S/C15H22O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7-10,13,17H,5-6H2,1-4H3/t10-,13+,15+/m1/s1
InChIKey
CSSWGHXLDCLRSF-DGFSRKRXSA-N
Synonyms
Kanshone A
(4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
RefChem:150913
(4R,4AR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4a,5,6,7-tetrahydronaphthalen-1(4H)-one
orb1682268
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.52
TPSA
37.3
LogP / Solubility
WLOGP
2.88
MLOGP
2.53
XLogP3
2.8
Consensus LogP
2.74
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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