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CAS 1857-30-3 (+)-Viroallosecurinine molecular structure lightbox
CAS RN: 1857-30-3

(+)-Viroallosecurinine

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251111 1mg Out of stock Inquiry
Batchno.20250702 5mg Out of stock Inquiry
  • Product code: starshine_CAS1857-30-3
  • Purity/Analytical Methods: >99.0%
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1857-30-3 / (1R,2R,8R)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one

Standard CAS: 1857-30-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1857-30-3
Multi CAS
No
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
C1CCN2[C@H](C1)[C@@]34C[C@@H]2C=CC3=CC(=O)O4
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
InChIKey
SWZMSZQQJRKFBP-UHFFFAOYSA-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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