Canonical Smiles : C1=C(C(=O)NC(=O)N1)N
Inchi Key : BISHACNKZIBDFM-UHFFFAOYSA-N
IUPAC : 5-amino-1H-pyrimidine-2,4-dione
Pubchem ID : 13611
Smiles : Nc1c[nH]c(=O)[nH]c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 127.04
Volume : 111.845
Density : 1.136
nHA : 5
nHD : 4
nRot : 0
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 0
TPSA : 91.74
logS : -2.24
logP: -1.512
logD7.4 : -0.892
ABSORPTION
Caco-2 Permeability : -5.478
MDCK Permeability : 0.000180685
Pgp-inhibitor : 0
Pgp-substrate : 0.78
HIA : 0.966
F20% : 0.006
F30% : 0.978
DISTRIBUTION
PPB : 0.0911974
VD : 0.514
BBB Penetration : 0.039
Fu : 0.846124
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.965
CYP 2C19 inhibitor : 0.047
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.106
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.058
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.136
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MEDICINAL CHEMISTRY
QED : 0.402
SAscore : 2.825
Fsp : 0
MCE-18 : 6
NPscore : -0.33
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.357
DILI : 0.972
AMES Toxicity : 0.062
Rat Oral Acute Toxicity : 0.175
FDAMDD : 0.009
Skin Sensitization : 0.344
Carcinogencity : 0.118
Eye Corrosion : 0.004
Eye Irritation : 0.875
Respiratory Toxicity : 0.055
Bioconcentration Factor : 0.232
IGC50 : 1.611
LC50FM : 2.646
LC50DM : 3.645
NR-AR : 0.058
NR-AR-LBD: 0.001
NR-AhR : 0.026
NR-Aromatase : 0.003
NR-ER : 0.043
NR-ER-LBD : 0.003
NR-PPAR-gamma : 0.002
SR-ARE : 0.02
SR-ATAD5 : 0.85
SR-HSE : 0.005
SR-MMP : 0.011
SR-p53 : 0.029
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.466
t1/2 : 0.917
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