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CAS 123864-94-8 ERUCIFOLINE N‐OXIDE molecular structure lightbox
CAS RN: 123864-94-8

ERUCIFOLINE N‐OXIDE

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Batchno.20250725 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS123864-94-8
  • Purity/Analytical Methods: >99.0%
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123864-94-8 / (5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-15-oxido-3,6,11-trioxa-15-azoniatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione

Standard CAS: 123864-94-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123864-94-8
Multi CAS
No
Molecular Formula
C18H23NO7
Molecular Weight
365.400000
Exact Mass
365.147452
SMILES
C/C=C\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)CO
InChI
InChI=1S/C18H23NO7/c1-3-11-8-18(10-20)17(2,26-18)16(22)24-9-12-4-6-19(23)7-5-13(14(12)19)25-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+,19?/m1/s1
InChIKey
IJAULDQGSBFPPG-HHXOVEJCSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
1
Molar refractivity
88.37
TPSA
108.42

LogP / Solubility

WLOGP
0.34
MLOGP
0.32
XLogP3
-0.8
Consensus LogP
-0.05
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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