Canonical Smiles : Cccc(C)C1(C(=O)Nc(=Nc1=O)[O-])Cc.[Na+]
Inchi Key : Qgmrqyfbgabwdr-Uhfffaoysa-M
IUPAC : Sodium;5-Ethyl-4,6-Dioxo-5-Pentan-2-Yl-1H-Pyrimidin-2-Olate
Pubchem ID : 23676152
Smiles : CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 225.12
Volume : 229.392
Density : 0.981
nHA : 5
nHD : 1
nRot : 4
nRing : 1
Max Ring : 6
nHet: 5
fChar : -1
nRig : 8
Flexibility : 0.5
Stereo Centers : 2
TPSA : 81.59
logS : -1.727
logP: 1.399
logD7.4 : 0.708
ABSORPTION
Caco-2 Permeability : -4.656
MDCK Permeability : 0.0000267886
Pgp-inhibitor : 0.191
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.482611
VD : 0.791
BBB Penetration : 0.999
Fu : 0.571179
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.765
CYP 2C19 inhibitor : 0.048
CYP 2C19 substrate : 0.918
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.573
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.326
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MEDICINAL CHEMISTRY
QED : 0.693
SAscore : 4.356
Fsp : 0.727
MCE-18 : 21.053
NPscore : 0.2
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.936
DILI : 0.085
AMES Toxicity : 0.636
Rat Oral Acute Toxicity : 0.677
FDAMDD : 0.092
Skin Sensitization : 0.104
Carcinogencity : 0.953
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.647
Bioconcentration Factor : 0.204
IGC50 : 1.891
LC50FM : 2.727
LC50DM : 3.733
NR-AR : 0.073
NR-AR-LBD: 0.005
NR-AhR : 0.02
NR-Aromatase : 0.024
NR-ER : 0.085
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.003
SR-ARE : 0.02
SR-ATAD5 : 0.005
SR-HSE : 0.036
SR-MMP : 0.022
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.319
t1/2 : 0.817
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