CAS RN: 94530-86-6
Senkyunolide J
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS94530-86-6
- Purity/Analytical Methods: >99.0%
94530-86-6 / (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
Basic Information
CAS
94530-86-6
Multi CAS
Yes
Molecular Formula
C12H18O4
Molecular Weight
226.270000
Exact Mass
226.120509
InChI
InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3/t8-,9+,11+/m0/s1
InChIKey
AXRIHSJZHOTGAE-IQJOONFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.68
TPSA
66.76
LogP / Solubility
WLOGP
0.91
MLOGP
0.81
XLogP3
0.5
Consensus LogP
0.74
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately 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)
-3.45
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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