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CAS 1850419-05-4 ASMI molecular structure lightbox
CAS RN: 1850419-05-4

ASMI

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  • Product code: starshine_CAS1850419-05-4
  • Purity/Analytical Methods: >99.0%
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1850419-05-4 / [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] prop-2-enoate iodide

Standard CAS: 1850419-05-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1850419-05-4
Multi CAS
No
Molecular Formula
C17H16INO2
Molecular Weight
393.220000
Exact Mass
393.022580
SMILES
C[N+]1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OC(=O)C=C.[I-]
InChI
InChI=1S/C17H16NO2.HI/c1-3-17(19)20-16-8-6-14(7-9-16)4-5-15-10-12-18(2)13-11-15;/h3-13H,1H2,2H3;1H/q+1;/p-1/b5-4+;
InChIKey
UUHQXVOIOMTPSQ-FXRZFVDSSA-M

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
78.82
TPSA
30.18

LogP / Solubility

WLOGP
-0.22
MLOGP
-0.17
XLogP3
-0.22
Consensus LogP
-0.2
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-5.28

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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