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CAS 1031195-19-3 E1231 molecular structure lightbox
CAS RN: 1031195-19-3

E1231

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  • Product code: starshine_CAS1031195-19-3
  • Purity/Analytical Methods: >99.0%
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1031195-19-3 / 1-[4-[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethanone

1-{4-[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]piperazin-1-yl}ethan-1-one | 1-(4-(2-(5-Methylfuran-2-yl)quinoline-4-carbonyl)piperazin-1-yl)ethan-1-one | 1-(4-[2-(5-Methylfuran-2-yl)quinoline-4-carbonyl]piperazin-1-yl)ethan-1-one

Standard CAS: 1031195-19-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1031195-19-3
Multi CAS
No
Molecular Formula
C21H21N3O3
Molecular Weight
363.400000
Exact Mass
363.158292
SMILES
CC1=CC=C(O1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C(=O)C
InChI
InChI=1S/C21H21N3O3/c1-14-7-8-20(27-14)19-13-17(16-5-3-4-6-18(16)22-19)21(26)24-11-9-23(10-12-24)15(2)25/h3-8,13H,9-12H2,1-2H3
InChIKey
ZQJTYRXKAZFWPK-UHFFFAOYSA-N
Synonyms
1-{4-[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]piperazin-1-yl}ethan-1-one 1-(4-(2-(5-Methylfuran-2-yl)quinoline-4-carbonyl)piperazin-1-yl)ethan-1-one 1-(4-[2-(5-Methylfuran-2-yl)quinoline-4-carbonyl]piperazin-1-yl)ethan-1-one RefChem:424268 862-668-7

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
102.34
TPSA
66.65

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
2.1
Consensus LogP
2.65
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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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