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Details of : Calcium Oxalate
Canonical Smiles : C(=O)(C(=O)[O-])[O-].[Ca+2]
Inchi Key : Qxdmqspyezflgf-Uhfffaoysa-L
IUPAC : Calcium;Oxalate
Pubchem ID : 33005
Smiles : O=C([O-])C(=O)[O-]
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 87.98
Volume : 70.4
Density : 1.25
nHA : 4
nHD : 0
nRot : 1
nRing : 0
Max Ring : 0
nHet: 4
fChar : -2
nRig : 2
Flexibility : 0.5
Stereo Centers : 0
TPSA : 80.26
logS : -0.22
logP: -2.797
logD7.4 : -2.636
ABSORPTION
Caco-2 Permeability : -4.738
MDCK Permeability : 0.000104296
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.006
F20% : 0.32
F30% : 0.172
DISTRIBUTION
PPB : 0.158081
VD : 0.184
BBB Penetration : 0.319
Fu : 0.701922
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.045
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.706
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.091
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.042
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MEDICINAL CHEMISTRY
QED : 0.287
SAscore : 4.214
Fsp : 0
MCE-18 : 0
NPscore : -0.248
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 : 0.008
H-HT : 0.973
DILI : 0.056
AMES Toxicity : 0.085
Rat Oral Acute Toxicity : 0.067
FDAMDD : 0.023
Skin Sensitization : 0.823
Carcinogencity : 0.023
Eye Corrosion : 0.993
Eye Irritation : 0.988
Respiratory Toxicity : 0.043
Bioconcentration Factor : 0.208
IGC50 : 2.767
LC50FM : 3.232
LC50DM : 2.705
NR-AR : 0.019
NR-AR-LBD: 0.027
NR-AhR : 0.008
NR-Aromatase : 0.004
NR-ER : 0.035
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.004
SR-ARE : 0.009
SR-ATAD5 : 0.006
SR-HSE : 0.391
SR-MMP : 0.005
SR-p53 : 0.004
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 : 1.936
t1/2 : 0.845
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