CAS RN: 16790-92-4
(2ξ,4ξ,5ξ,6ξ,18ξ)-Conopharyngine oxindole
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- Product code: starshine_CAS16790-92-4
- Purity/Analytical Methods: >99.0%
16790-92-4 / methyl 9'-ethyl-5,6-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
Basic Information
CAS
16790-92-4
Multi CAS
No
Molecular Formula
C23H30N2O5
Molecular Weight
414.500000
Exact Mass
414.215472
SMILES
CCC1CC2CC3(C1N(C2)CCC34C5=CC(=C(C=C5NC4=O)OC)OC)C(=O)OC
InChI
InChI=1S/C23H30N2O5/c1-5-14-8-13-11-23(21(27)30-4)19(14)25(12-13)7-6-22(23)15-9-17(28-2)18(29-3)10-16(15)24-20(22)26/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,24,26)
InChIKey
WSANFVMOMGTHSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
110.79
TPSA
77.1
LogP / Solubility
WLOGP
2.58
MLOGP
2.29
XLogP3
2.2
Consensus LogP
2.36
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
