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Details of : Undecanoic Acid
Canonical Smiles : Ccccccccccc(=O)O
Inchi Key : Zdphrooeeoarmn-Uhfffaoysa-N
IUPAC : Undecanoic Acid
Pubchem ID : 8180
Smiles : CCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 186.16
Volume : 213.756
Density : 0.871
nHA : 2
nHD : 1
nRot : 9
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 9
Stereo Centers : 0
TPSA : 37.3
logS : -3.284
logP: 4.304
logD7.4 : 2.405
ABSORPTION
Caco-2 Permeability : -4.871
MDCK Permeability : 0.0000316571
Pgp-inhibitor : 0.065
Pgp-substrate : 0
HIA : 0.005
F20% : 0.865
F30% : 0.973
DISTRIBUTION
PPB : 0.955693
VD : 0.287
BBB Penetration : 0.66
Fu : 0.0281695
METABOLISM
CYP 1A2 inhibitor : 0.111
CYP 1A2 substrate : 0.314
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.515
CYP 2C9 inhibitor : 0.188
CYP 2C9 substrate : 0.979
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.103
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.033
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MEDICINAL CHEMISTRY
QED : 0.558
SAscore : 1.558
Fsp : 0.909
MCE-18 : 0
NPscore : 0.533
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.036
DILI : 0.043
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.059
FDAMDD : 0.017
Skin Sensitization : 0.549
Carcinogencity : 0.109
Eye Corrosion : 0.98
Eye Irritation : 0.987
Respiratory Toxicity : 0.649
Bioconcentration Factor : 0.453
IGC50 : 4.087
LC50FM : 4.091
LC50DM : 3.848
NR-AR : 0.252
NR-AR-LBD: 0.003
NR-AhR : 0.011
NR-Aromatase : 0.022
NR-ER : 0.16
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.962
SR-ARE : 0.114
SR-ATAD5 : 0.006
SR-HSE : 0.037
SR-MMP : 0.036
SR-p53 : 0.014
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 : 2.361
t1/2 : 0.786
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