CAS RN: 509-15-9
GELSEMINE
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS509-15-9
- Purity/Analytical Methods: >99.0%
509-15-9 / (2'S,3S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
Basic Information
CAS
509-15-9
Multi CAS
Yes
Molecular Formula
C20H22N2O2
Molecular Weight
322.400000
Exact Mass
322.168128
InChI
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13?,15?,16?,17?,19-,20-/m0/s1
InChIKey
NFYYATWFXNPTRM-KJWRJJNGSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.62
TPSA
41.57
LogP / Solubility
WLOGP
2.03
MLOGP
1.8
XLogP3
1.8
Consensus LogP
1.88
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10
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