CAS RN: 99340-07-5
Kadsurin A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS99340-07-5
- Purity/Analytical Methods: >99.0%
99340-07-5 / (2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
Basic Information
CAS
99340-07-5
Multi CAS
Yes
Molecular Formula
C21H24O6
Molecular Weight
372.400000
Exact Mass
372.157288
InChI
InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1
InChIKey
YVRYZXAHRGGELT-MZNUGIIHSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
97.56
TPSA
63.22
LogP / Solubility
WLOGP
3.33
MLOGP
2.95
XLogP3
2.5
Consensus LogP
2.93
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
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
5
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