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CAS 13861-71-7 Securitinine molecular structure lightbox
CAS RN: 13861-71-7

Securitinine

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Batchno.20260510 5mg Out of stock Inquiry
  • Product code: starshine_CAS13861-71-7
  • Purity/Analytical Methods: >99.0%
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13861-71-7 / (1S,2S,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one

Standard CAS: 13861-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13861-71-7
Multi CAS
No
Molecular Formula
C14H17NO3
Molecular Weight
247.290000
Exact Mass
247.120843
SMILES
CO[C@H]1CCN2[C@@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4
InChI
InChI=1S/C14H17NO3/c1-17-11-4-5-15-10-3-2-9-6-13(16)18-14(9,8-10)12(15)7-11/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11+,12+,14+/m1/s1
InChIKey
YKLWRYOORWTCQQ-UHXUPSOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
64.98
TPSA
38.77

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
0.7
Consensus LogP
0.88
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.33
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)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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