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Details of : Fumaric Acid
Canonical Smiles : C(=CC(=O)O)C(=O)O
Inchi Key : VZCYOOQTPOCHFL-OWOJBTEDSA-N
IUPAC : (E)-but-2-enedioic acid
Pubchem ID : 444972
Smiles : O=C(O)C=CC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 116.01
Volume : 104.992
Density : 1.105
nHA : 4
nHD : 2
nRot : 2
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 3
Flexibility : 0.667
Stereo Centers : 0
TPSA : 74.6
logS : 0.24
logP: -0.175
logD7.4 : 0.51
ABSORPTION
Caco-2 Permeability : -5.864
MDCK Permeability : 0.0000121004
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.156
F20% : 0.193
F30% : 0.99
DISTRIBUTION
PPB : 0.337189
VD : 0.338
BBB Penetration : 0.315
Fu : 0.527669
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.042
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.037
CYP 2C9 inhibitor : 0.221
CYP 2C9 substrate : 0.096
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.079
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.012
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MEDICINAL CHEMISTRY
QED : 0.486
SAscore : 2.111
Fsp : 0
MCE-18 : 0
NPscore : 0.542
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 : 0.005
H-HT : 0.7
DILI : 0.463
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.699
FDAMDD : 0.019
Skin Sensitization : 0.933
Carcinogencity : 0.023
Eye Corrosion : 0.983
Eye Irritation : 0.993
Respiratory Toxicity : 0.464
Bioconcentration Factor : 0.128
IGC50 : 2.608
LC50FM : 3.442
LC50DM : 3.518
NR-AR : 0.876
NR-AR-LBD: 0.149
NR-AhR : 0.011
NR-Aromatase : 0.023
NR-ER : 0.421
NR-ER-LBD : 0.195
NR-PPAR-gamma : 0.023
SR-ARE : 0.247
SR-ATAD5 : 0.005
SR-HSE : 0.1
SR-MMP : 0.027
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.749
t1/2 : 0.918
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