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Details of : 2-Nitrofluorene
Canonical Smiles : C1C2=Cc=Cc=C2C3=C1C=C(C=C3)[N+](=O)[O-]
Inchi Key : Xfohwecqtfieix-Uhfffaoysa-N
IUPAC : 2-Nitro-9H-Fluorene
Pubchem ID : 11831
Smiles : O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 211.06
Volume : 217.857
Density : 0.969
nHA : 3
nHD : 0
nRot : 1
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 0
TPSA : 43.14
logS : -5.984
logP: 3.762
logD7.4 : 3.681
ABSORPTION
Caco-2 Permeability : -4.447
MDCK Permeability : 0.000245289
Pgp-inhibitor : 0.005
Pgp-substrate : 0.003
HIA : 0.004
F20% : 0.002
F30% : 0
DISTRIBUTION
PPB : 0.977875
VD : 0.64
BBB Penetration : 0.737
Fu : 0.0147636
METABOLISM
CYP 1A2 inhibitor : 0.96
CYP 1A2 substrate : 0.28
CYP 2C19 inhibitor : 0.783
CYP 2C19 substrate : 0.091
CYP 2C9 inhibitor : 0.686
CYP 2C9 substrate : 0.87
CYP 2D6 inhibitor : 0.376
CYP 2D6 substrate : 0.859
CYP 3A4 inhibitor : 0.553
CYP 3A4 substrate : 0.339
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MEDICINAL CHEMISTRY
QED : 0.458
SAscore : 1.889
Fsp : 0.077
MCE-18 : 32.143
NPscore : -0.959
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.215
H-HT : 0.582
DILI : 0.864
AMES Toxicity : 0.976
Rat Oral Acute Toxicity : 0.062
FDAMDD : 0.686
Skin Sensitization : 0.667
Carcinogencity : 0.857
Eye Corrosion : 0.049
Eye Irritation : 0.986
Respiratory Toxicity : 0.809
Bioconcentration Factor : 2.508
IGC50 : 4.557
LC50FM : 5.853
LC50DM : 5.649
NR-AR : 0.3
NR-AR-LBD: 0.505
NR-AhR : 0.888
NR-Aromatase : 0.18
NR-ER : 0.911
NR-ER-LBD : 0.418
NR-PPAR-gamma : 0.712
SR-ARE : 0.807
SR-ATAD5 : 0.719
SR-HSE : 0.034
SR-MMP : 0.793
SR-p53 : 0.694
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.75
t1/2 : 0.13
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