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Details of : Butanedioic acid
Canonical Smiles : C(CC(=O)O)C(=O)O
Inchi Key : KDYFGRWQOYBRFD-UHFFFAOYSA-N
IUPAC : butanedioic acid
Pubchem ID : 1110
Smiles : C(CC(=O)O)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 118.03
Volume : 107.628
Density : 1.097
nHA : 4
nHD : 2
nRot : 3
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 0
TPSA : 74.6
logS : -0.332
logP: -0.439
logD7.4 : 0.786
ABSORPTION
Caco-2 Permeability : -5.903
MDCK Permeability : 0.00287197
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.021
F20% : 0.002
F30% : 0.061
DISTRIBUTION
PPB : 0.317282
VD : 0.253
BBB Penetration : 0.254
Fu : 0.574404
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.041
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.883
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.544
SAscore : 1.608
Fsp : 0.5
MCE-18 : 0
NPscore : 0.376
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 : 0.004
H-HT : 0.123
DILI : 0.06
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.011
Skin Sensitization : 0.147
Carcinogencity : 0.054
Eye Corrosion : 0.991
Eye Irritation : 0.985
Respiratory Toxicity : 0.024
Bioconcentration Factor : 0.034
IGC50 : 2.267
LC50FM : 3.232
LC50DM : 3.199
NR-AR : 0.011
NR-AR-LBD: 0.014
NR-AhR : 0.019
NR-Aromatase : 0.004
NR-ER : 0.086
NR-ER-LBD : 0.057
NR-PPAR-gamma : 0.377
SR-ARE : 0.065
SR-ATAD5 : 0.005
SR-HSE : 0.013
SR-MMP : 0.021
SR-p53 : 0.009
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 : 4.976
t1/2 : 0.842
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