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Details of : 2-Decenoic-Acid
Canonical Smiles : Cccccccc=Cc(=O)O
Inchi Key : Wxbxvviuzanzau-Cmdggobgsa-N
IUPAC : (E)-Dec-2-Enoic Acid
Pubchem ID : 5282724
Smiles : CCCCCCC=CCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.13
Volume : 193.824
Density : 0.878
nHA : 2
nHD : 1
nRot : 7
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 3.5
Stereo Centers : 0
TPSA : 37.3
logS : -2.784
logP: 3.57
logD7.4 : 2.068
ABSORPTION
Caco-2 Permeability : -4.549
MDCK Permeability : 0.0000185914
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.003
F30% : 0.054
DISTRIBUTION
PPB : 0.939429
VD : 0.28
BBB Penetration : 0.85
Fu : 0.0768027
METABOLISM
CYP 1A2 inhibitor : 0.05
CYP 1A2 substrate : 0.265
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.32
CYP 2C9 inhibitor : 0.056
CYP 2C9 substrate : 0.967
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.14
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.04
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MEDICINAL CHEMISTRY
QED : 0.471
SAscore : 2.219
Fsp : 0.7
MCE-18 : 0
NPscore : 1.752
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.024
DILI : 0.021
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.019
Skin Sensitization : 0.757
Carcinogencity : 0.263
Eye Corrosion : 0.992
Eye Irritation : 0.994
Respiratory Toxicity : 0.201
Bioconcentration Factor : 0.373
IGC50 : 3.132
LC50FM : 3.194
LC50DM : 3.615
NR-AR : 0.459
NR-AR-LBD: 0.007
NR-AhR : 0.022
NR-Aromatase : 0.009
NR-ER : 0.084
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.832
SR-ARE : 0.118
SR-ATAD5 : 0.006
SR-HSE : 0.057
SR-MMP : 0.028
SR-p53 : 0.008
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 : 6.102
t1/2 : 0.822
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