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Details of : 3- Dodecenal
Canonical Smiles : CCCCCCCCC=CCC=O
Inchi Key : HBBONAOKVLYWBI-MDZDMXLPSA-N
IUPAC : (E)-dodec-3-enal
Pubchem ID : 6430159
Smiles : CCCCCCCCC=CCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 182.17
Volume : 219.626
Density : 0.829
nHA : 1
nHD : 0
nRot : 9
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 4.5
Stereo Centers : 0
TPSA : 17.07
logS : -3.593
logP: 4.281
logD7.4 : 3.469
ABSORPTION
Caco-2 Permeability : -4.533
MDCK Permeability : 0.0000191352
Pgp-inhibitor : 0.001
Pgp-substrate : 0.005
HIA : 0.005
F20% : 0.033
F30% : 0.747
DISTRIBUTION
PPB : 0.68949
VD : 1.724
BBB Penetration : 0.996
Fu : 0.154503
METABOLISM
CYP 1A2 inhibitor : 0.889
CYP 1A2 substrate : 0.287
CYP 2C19 inhibitor : 0.377
CYP 2C19 substrate : 0.108
CYP 2C9 inhibitor : 0.268
CYP 2C9 substrate : 0.902
CYP 2D6 inhibitor : 0.098
CYP 2D6 substrate : 0.281
CYP 3A4 inhibitor : 0.211
CYP 3A4 substrate : 0.081
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MEDICINAL CHEMISTRY
QED : 0.3
SAscore : 2.362
Fsp : 0.75
MCE-18 : 0
NPscore : 1.888
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.116
H-HT : 0.012
DILI : 0.029
AMES Toxicity : 0.936
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.033
Skin Sensitization : 0.976
Carcinogencity : 0.526
Eye Corrosion : 0.994
Eye Irritation : 0.985
Respiratory Toxicity : 0.952
Bioconcentration Factor : 1.776
IGC50 : 4.405
LC50FM : 5.042
LC50DM : 4.647
NR-AR : 0.023
NR-AR-LBD: 0.004
NR-AhR : 0.021
NR-Aromatase : 0.101
NR-ER : 0.177
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.509
SR-ARE : 0.068
SR-ATAD5 : 0.006
SR-HSE : 0.648
SR-MMP : 0.505
SR-p53 : 0.626
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.414
t1/2 : 0.414
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