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CAS 884-68-4 Allosecurinin, Analytical reference molecular structure lightbox
CAS RN: 884-68-4

Allosecurinin, Analytical reference

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  • Product code: LINA889809
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884-68-4 / (1S,2S,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one

Standard CAS: 884-68-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
884-68-4
Multi CAS
Yes
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
InChI
InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11+,13+/m1/s1
InChIKey
SWZMSZQQJRKFBP-MDZLAQPJSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.62
H-bond acceptors
3
Molar refractivity
58.8
TPSA
29.54

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
1.1
Consensus LogP
1.25
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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