CAS RN: 95851-37-9
kadsurenone
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS95851-37-9
- Purity/Analytical Methods: >99.0%
95851-37-9 / (2S,3R,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Basic Information
CAS
95851-37-9
Multi CAS
Yes
Molecular Formula
C21H24O5
Molecular Weight
356.400000
Exact Mass
356.162374
InChI
InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21+/m1/s1
InChIKey
VDYACOATPFOZIO-UBWHGVKJSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
98.26
TPSA
53.99
LogP / Solubility
WLOGP
3.77
MLOGP
3.33
XLogP3
3.2
Consensus LogP
3.43
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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