Canonical Smiles : Ccccc1C(=O)N(N(C1=O)C2=Cc=Cc=C2)C3=Cc=Cc=C3
Inchi Key : Vymdgncvamgzfe-Uhfffaoysa-N
IUPAC : 4-Butyl-1,2-Diphenylpyrazolidine-3,5-Dione
Pubchem ID : 4781
Smiles : CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 308.15
Volume : 329.993
Density : 0.934
nHA : 4
nHD : 1
nRot : 5
nRing : 3
Max Ring : 6
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 0
TPSA : 47.16
logS : -3.48
logP: 3.51
logD7.4 : 3.597
ABSORPTION
Caco-2 Permeability : -4.781
MDCK Permeability : 0.0000198933
Pgp-inhibitor : 0.179
Pgp-substrate : 0
HIA : 0.007
F20% : 0.005
F30% : 0.018
DISTRIBUTION
PPB : 0.962686
VD : 0.344
BBB Penetration : 0.296
Fu : 0.0309872
METABOLISM
CYP 1A2 inhibitor : 0.876
CYP 1A2 substrate : 0.769
CYP 2C19 inhibitor : 0.704
CYP 2C19 substrate : 0.781
CYP 2C9 inhibitor : 0.863
CYP 2C9 substrate : 0.943
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.191
CYP 3A4 inhibitor : 0.066
CYP 3A4 substrate : 0.724
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MEDICINAL CHEMISTRY
QED : 0.781
SAscore : 2.215
Fsp : 0.211
MCE-18 : 16
NPscore : -0.279
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.024
DILI : 0.977
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.009
Skin Sensitization : 0.289
Carcinogencity : 0.187
Eye Corrosion : 0.019
Eye Irritation : 0.372
Respiratory Toxicity : 0.455
Bioconcentration Factor : 0.872
IGC50 : 4.392
LC50FM : 4.999
LC50DM : 4.447
NR-AR : 0.122
NR-AR-LBD: 0.075
NR-AhR : 0.608
NR-Aromatase : 0.808
NR-ER : 0.705
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.952
SR-ARE : 0.479
SR-ATAD5 : 0.057
SR-HSE : 0.021
SR-MMP : 0.88
SR-p53 : 0.439
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.113
t1/2 : 0.228
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