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Details of : 3-Nitrofluoranthene
Canonical Smiles : C1=Cc=C2C(=C1)C3=C4C2=Cc=Cc4=C(C=C3)[N+](=O)[O-]
Inchi Key : Pihgqkmeamsuna-Uhfffaoysa-N
IUPAC : 3-Nitrofluoranthene
Pubchem ID : 13462
Smiles : O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 247.06
Volume : 255.915
Density : 0.965
nHA : 3
nHD : 0
nRot : 1
nRing : 4
Max Ring : 15
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 0
TPSA : 43.14
logS : -7.205
logP: 4.76
logD7.4 : 3.836
ABSORPTION
Caco-2 Permeability : -4.62
MDCK Permeability : 0.000122185
Pgp-inhibitor : 0.009
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.174
F30% : 0.096
DISTRIBUTION
PPB : 0.988463
VD : 0.624
BBB Penetration : 0.249
Fu : 0.00670345
METABOLISM
CYP 1A2 inhibitor : 0.978
CYP 1A2 substrate : 0.188
CYP 2C19 inhibitor : 0.76
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.684
CYP 2C9 substrate : 0.931
CYP 2D6 inhibitor : 0.284
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.428
CYP 3A4 substrate : 0.143
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MEDICINAL CHEMISTRY
QED : 0.369
SAscore : 1.943
Fsp : 0
MCE-18 : 20
NPscore : -0.728
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.371
H-HT : 0.066
DILI : 0.878
AMES Toxicity : 0.984
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.23
Skin Sensitization : 0.952
Carcinogencity : 0.835
Eye Corrosion : 0.122
Eye Irritation : 0.991
Respiratory Toxicity : 0.855
Bioconcentration Factor : 2.927
IGC50 : 5.122
LC50FM : 6.993
LC50DM : 6.352
NR-AR : 0.026
NR-AR-LBD: 0.908
NR-AhR : 0.976
NR-Aromatase : 0.467
NR-ER : 0.739
NR-ER-LBD : 0.636
NR-PPAR-gamma : 0.981
SR-ARE : 0.942
SR-ATAD5 : 0.69
SR-HSE : 0.844
SR-MMP : 0.921
SR-p53 : 0.935
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 9
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.685
t1/2 : 0.056
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