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Details of : Propanedioic acid
Canonical Smiles : C(C(=O)O)C(=O)O
Inchi Key : OFOBLEOULBTSOW-UHFFFAOYSA-N
IUPAC : propanedioic acid
Pubchem ID : 867
Smiles : O=C(O)CC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 104.01
Volume : 90.332
Density : 1.151
nHA : 4
nHD : 2
nRot : 2
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 1
Stereo Centers : 0
TPSA : 74.6
logS : 0.548
logP: -0.679
logD7.4 : 0.47
ABSORPTION
Caco-2 Permeability : -5.857
MDCK Permeability : 0.00275623
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.015
F20% : 0.002
F30% : 0.005
DISTRIBUTION
PPB : 0.182089
VD : 0.244
BBB Penetration : 0.223
Fu : 0.656912
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.043
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.939
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.115
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.465
SAscore : 2.052
Fsp : 0.333
MCE-18 : 0
NPscore : 0.84
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.05
DILI : 0.696
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.007
Skin Sensitization : 0.686
Carcinogencity : 0.092
Eye Corrosion : 0.998
Eye Irritation : 0.994
Respiratory Toxicity : 0.571
Bioconcentration Factor : 0.115
IGC50 : 2.217
LC50FM : 3.766
LC50DM : 2.909
NR-AR : 0.009
NR-AR-LBD: 0.016
NR-AhR : 0.019
NR-Aromatase : 0.005
NR-ER : 0.048
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.808
SR-ARE : 0.306
SR-ATAD5 : 0.004
SR-HSE : 0.02
SR-MMP : 0.048
SR-p53 : 0.006
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 : 0
EXCRETION
CL : 4.386
t1/2 : 0.849
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