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Details of : 2-Propenoic acid
Canonical Smiles : C=CC(=O)O
Inchi Key : NIXOWILDQLNWCW-UHFFFAOYSA-N
IUPAC : prop-2-enoic acid
Pubchem ID : 6581
Smiles : C=CC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 72.02
Volume : 72.752
Density : 0.99
nHA : 2
nHD : 1
nRot : 1
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 0.5
Stereo Centers : 0
TPSA : 37.3
logS : 0.656
logP: 0.186
logD7.4 : -0.373
ABSORPTION
Caco-2 Permeability : -4.974
MDCK Permeability : 0.0000278336
Pgp-inhibitor : 0
Pgp-substrate : 0.035
HIA : 0.014
F20% : 0.002
F30% : 0.028
DISTRIBUTION
PPB : 0.163531
VD : 0.352
BBB Penetration : 0.755
Fu : 0.745371
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.138
CYP 2C9 substrate : 0.23
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.142
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.048
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MEDICINAL CHEMISTRY
QED : 0.451
SAscore : 2.274
Fsp : 0
MCE-18 : 0
NPscore : 1.116
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.688
DILI : 0.121
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.962
FDAMDD : 0.016
Skin Sensitization : 0.774
Carcinogencity : 0.176
Eye Corrosion : 0.989
Eye Irritation : 0.995
Respiratory Toxicity : 0.639
Bioconcentration Factor : 0.364
IGC50 : 2.667
LC50FM : 3.05
LC50DM : 3.547
NR-AR : 0.044
NR-AR-LBD: 0.038
NR-AhR : 0.009
NR-Aromatase : 0.008
NR-ER : 0.143
NR-ER-LBD : 0.046
NR-PPAR-gamma : 0.01
SR-ARE : 0.093
SR-ATAD5 : 0.006
SR-HSE : 0.018
SR-MMP : 0.012
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.755
t1/2 : 0.853
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