Canonical Smiles : Cccccccccc=Cc=O
Inchi Key : Ssnzffbdimuils-Zhacjkmwsa-N
IUPAC : (E)-Dodec-2-Enal
Pubchem ID : 5283361
Smiles : CCCCCCCCCC=CC=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 : -4.214
logP: 4.758
logD7.4 : 3.546
ABSORPTION
Caco-2 Permeability : -4.549
MDCK Permeability : 0.0000231652
Pgp-inhibitor : 0.004
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.948
F30% : 0.955
DISTRIBUTION
PPB : 0.949478
VD : 1.455
BBB Penetration : 0.988
Fu : 0.0409124
METABOLISM
CYP 1A2 inhibitor : 0.95
CYP 1A2 substrate : 0.478
CYP 2C19 inhibitor : 0.686
CYP 2C19 substrate : 0.66
CYP 2C9 inhibitor : 0.39
CYP 2C9 substrate : 0.941
CYP 2D6 inhibitor : 0.082
CYP 2D6 substrate : 0.432
CYP 3A4 inhibitor : 0.188
CYP 3A4 substrate : 0.114
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MEDICINAL CHEMISTRY
QED : 0.3
SAscore : 2.226
Fsp : 0.75
MCE-18 : 0
NPscore : 1.712
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.366
DILI : 0.038
AMES Toxicity : 0.223
Rat Oral Acute Toxicity : 0.518
FDAMDD : 0.603
Skin Sensitization : 0.973
Carcinogencity : 0.611
Eye Corrosion : 0.987
Eye Irritation : 0.975
Respiratory Toxicity : 0.964
Bioconcentration Factor : 2.453
IGC50 : 5.08
LC50FM : 5.647
LC50DM : 5.738
NR-AR : 0.014
NR-AR-LBD: 0.003
NR-AhR : 0.004
NR-Aromatase : 0.024
NR-ER : 0.121
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.033
SR-ARE : 0.077
SR-ATAD5 : 0.004
SR-HSE : 0.226
SR-MMP : 0.022
SR-p53 : 0.808
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.665
t1/2 : 0.385
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