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CAS 115687-05-3 CPNQ molecular structure lightbox
CAS RN: 115687-05-3

CPNQ

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  • Product code: starshine_CAS115687-05-3
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115687-05-3 / (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone

(4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone | DTXSID30398200 | RefChem:402685

Standard CAS: 115687-05-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115687-05-3
Multi CAS
Yes
Molecular Formula
C20H17ClN4O3
Molecular Weight
396.800000
Exact Mass
396.098918
SMILES
C1CN(CCN1C2=C3C=CC=NC3=C(C=C2)[N+](=O)[O-])C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H17ClN4O3/c21-15-5-3-14(4-6-15)20(26)24-12-10-23(11-13-24)17-7-8-18(25(27)28)19-16(17)2-1-9-22-19/h1-9H,10-13H2
InChIKey
KLNPVNZJCWIQSK-UHFFFAOYSA-N
Synonyms
(4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone DTXSID30398200 RefChem:402685 DTXCID70349059 CPNQ

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
107.97
TPSA
79.58

LogP / Solubility

WLOGP
3.76
MLOGP
3.33
XLogP3
3.7
Consensus LogP
3.6
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

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
3

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] 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, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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