CAS RN: 26791-73-1
xanthatin
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS26791-73-1
- Purity/Analytical Methods: >99.0%
26791-73-1 / (3aR,7S,8aS)-7-methyl-3-methylidene-6-(3-oxobut-1-enyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
Basic Information
CAS
26791-73-1
Multi CAS
No
Molecular Formula
C15H18O3
Molecular Weight
246.300000
Exact Mass
246.125594
SMILES
C[C@H]1C[C@H]2[C@H](CC=C1C=CC(=O)C)C(=C)C(=O)O2
InChI
InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1
InChIKey
RBRPTFMVULVGIC-ZTIIIDENSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
68.81
TPSA
43.37
LogP / Solubility
WLOGP
2.59
MLOGP
2.28
XLogP3
2.1
Consensus LogP
2.32
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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