CAS RN: 6859-01-4
ISORHYNCHOPHYLLINE
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS6859-01-4
- Purity/Analytical Methods: >99.0%
6859-01-4 / methyl 2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
Basic Information
CAS
6859-01-4
Multi CAS
Yes
Molecular Formula
C22H28N2O4
Molecular Weight
384.500000
Exact Mass
384.204907
InChI
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/t14-,15-,19-,22-/m0/s1
InChIKey
DAXYUDFNWXHGBE-STAGFUQPSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
105.72
TPSA
67.87
LogP / Solubility
WLOGP
2.7
MLOGP
2.4
XLogP3
2.3
Consensus LogP
2.47
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.15
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
6
