CAS RN: 509-80-8
MITRAPHYLLINE
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS509-80-8
- Purity/Analytical Methods: >99.0%
509-80-8 / methyl (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Basic Information
CAS
509-80-8
Multi CAS
Yes
Molecular Formula
C21H24N2O4
Molecular Weight
368.400000
Exact Mass
368.173607
InChI
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1
InChIKey
JMIAZDVHNCCPDM-DAFCLMLCSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.97
TPSA
67.87
LogP / Solubility
WLOGP
2.06
MLOGP
1.84
XLogP3
1.6
Consensus LogP
1.83
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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