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Details of : 1-Acetylpyrrole
Canonical Smiles : Cc(=O)N1C=Cc(=C1)C(=O)O
Inchi Key : Wbmdvrjmlfydon-Uhfffaoysa-N
IUPAC : 1-Acetylpyrrole-3-Carboxylic Acid
Pubchem ID : 84107280
Smiles : CC(=O)n1ccc(C(=O)O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 153.04
Volume : 147.894
Density : 1.035
nHA : 4
nHD : 1
nRot : 2
nRing : 1
Max Ring : 5
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 59.3
logS : -1.332
logP: 0.447
logD7.4 : 0.008
ABSORPTION
Caco-2 Permeability : -5.465
MDCK Permeability : 0.0000115428
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.014
F20% : 0.005
F30% : 0.053
DISTRIBUTION
PPB : 0.120571
VD : 0.254
BBB Penetration : 0.869
Fu : 0.830352
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.447
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.052
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.054
CYP 3A4 inhibitor : 0.039
CYP 3A4 substrate : 0.085
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MEDICINAL CHEMISTRY
QED : 0.65
SAscore : 2.61
Fsp : 0.143
MCE-18 : 7
NPscore : -0.259
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 : 0.01
H-HT : 0.27
DILI : 0.981
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.015
Skin Sensitization : 0.549
Carcinogencity : 0.087
Eye Corrosion : 0.007
Eye Irritation : 0.945
Respiratory Toxicity : 0.009
Bioconcentration Factor : -0.015
IGC50 : 1.93
LC50FM : 2.568
LC50DM : 1.936
NR-AR : 0.026
NR-AR-LBD: 0.004
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.078
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.016
SR-ATAD5 : 0.017
SR-HSE : 0.01
SR-MMP : 0.008
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.806
t1/2 : 0.872
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