CAS RN: 195142-72-4
Dihydrosenkyunolide C
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS195142-72-4
- Purity/Analytical Methods: >99.0%
195142-72-4 / 3-butyl-5-hydroxy-3H-2-benzofuran-1-one
Basic Information
CAS
195142-72-4
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
CCCCC1C2=C(C=CC(=C2)O)C(=O)O1
InChI
InChI=1S/C12H14O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-7,11,13H,2-4H2,1H3
InChIKey
QWUKGYMMZPJSKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.79
TPSA
46.53
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
2.4
Consensus LogP
2.55
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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