Canonical Smiles : C(=O)(C(=O)O[Nh3+])O[Nh3+]
Inchi Key : Vqvrxzjxtlrrku-Uhfffaoysa-N
IUPAC : (2-Azaniumyloxy-2-Oxoacetyl)Oxyazanium
Pubchem ID : 6328935
Smiles : NOC(=O)C(=O)ON
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 120.02
Volume : 95.03
Density : 1.263
nHA : 6
nHD : 4
nRot : 3
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 0
TPSA : 104.64
logS : 0.215
logP: -2.23
logD7.4 : -1.491
ABSORPTION
Caco-2 Permeability : -5.742
MDCK Permeability : 0.00131603
Pgp-inhibitor : 0.001
Pgp-substrate : 0.293
HIA : 0.006
F20% : 0.873
F30% : 0.028
DISTRIBUTION
PPB : 0.218092
VD : 0.339
BBB Penetration : 0.264
Fu : 0.765072
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.073
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.921
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.158
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.02
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MEDICINAL CHEMISTRY
QED : 0.278
SAscore : 3.637
Fsp : 0
MCE-18 : 0
NPscore : 0.144
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.465
DILI : 0.044
AMES Toxicity : 0.989
Rat Oral Acute Toxicity : 0.3
FDAMDD : 0.013
Skin Sensitization : 0.824
Carcinogencity : 0.259
Eye Corrosion : 0.86
Eye Irritation : 0.903
Respiratory Toxicity : 0.694
Bioconcentration Factor : 0.439
IGC50 : 3.452
LC50FM : 3.723
LC50DM : 4.189
NR-AR : 0.006
NR-AR-LBD: 0.075
NR-AhR : 0.037
NR-Aromatase : 0.039
NR-ER : 0.028
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.005
SR-ARE : 0.043
SR-ATAD5 : 0.045
SR-HSE : 0.054
SR-MMP : 0.01
SR-p53 : 0.225
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.531
t1/2 : 0.566
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