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CAS 130089-98-4 NQ301 molecular structure lightbox
CAS RN: 130089-98-4

NQ301

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  • Product code: starshine_CAS130089-98-4
  • Purity/Analytical Methods: >99.0%
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130089-98-4 / 2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione

Standard CAS: 130089-98-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
130089-98-4
Multi CAS
No
Molecular Formula
C18H12ClNO3
Molecular Weight
325.700000
Exact Mass
325.050571
SMILES
CC(=O)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C18H12ClNO3/c1-10(21)11-6-8-12(9-7-11)20-16-15(19)17(22)13-4-2-3-5-14(13)18(16)23/h2-9,20H,1H3
InChIKey
LSQZKIQSQHZVQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
88.05
TPSA
63.24

LogP / Solubility

WLOGP
3.83
MLOGP
3.39
XLogP3
2.9
Consensus LogP
3.37
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
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
No
Log Kp (skin permeation)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
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] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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