CAS RN: 77449-31-1
Episesartemin A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS77449-31-1
- Purity/Analytical Methods: >99.0%
77449-31-1 / 6-[(3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
Basic Information
CAS
77449-31-1
Multi CAS
Yes
Molecular Formula
C23H26O8
Molecular Weight
430.400000
Exact Mass
430.162768
InChI
InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21?/m0/s1
InChIKey
DHWUVPPRBIJJKS-MDOOXIRGSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
109.58
TPSA
73.84
LogP / Solubility
WLOGP
3.52
MLOGP
3.13
XLogP3
2.7
Consensus LogP
3.12
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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