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Details of : (E,E)-Decenal
Canonical Smiles : CCCCCCCC=CC=O
Inchi Key : MMFCJPPRCYDLLZ-CMDGGOBGSA-N
IUPAC : (E)-dec-2-enal
Pubchem ID : 5283345
Smiles : CCCCCCCC=CC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 185.034
Density : 0.833
nHA : 1
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 3.5
Stereo Centers : 0
TPSA : 17.07
logS : -3.227
logP: 3.774
logD7.4 : 2.998
ABSORPTION
Caco-2 Permeability : -4.438
MDCK Permeability : 0.0000263671
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.006
F20% : 0.698
F30% : 0.925
DISTRIBUTION
PPB : 0.906655
VD : 1.089
BBB Penetration : 0.997
Fu : 0.0949563
METABOLISM
CYP 1A2 inhibitor : 0.935
CYP 1A2 substrate : 0.693
CYP 2C19 inhibitor : 0.599
CYP 2C19 substrate : 0.805
CYP 2C9 inhibitor : 0.307
CYP 2C9 substrate : 0.926
CYP 2D6 inhibitor : 0.063
CYP 2D6 substrate : 0.524
CYP 3A4 inhibitor : 0.083
CYP 3A4 substrate : 0.144
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MEDICINAL CHEMISTRY
QED : 0.313
SAscore : 2.305
Fsp : 0.7
MCE-18 : 0
NPscore : 2.024
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.433
DILI : 0.039
AMES Toxicity : 0.254
Rat Oral Acute Toxicity : 0.805
FDAMDD : 0.61
Skin Sensitization : 0.969
Carcinogencity : 0.718
Eye Corrosion : 0.986
Eye Irritation : 0.983
Respiratory Toxicity : 0.963
Bioconcentration Factor : 1.903
IGC50 : 4.737
LC50FM : 5.444
LC50DM : 5.547
NR-AR : 0.014
NR-AR-LBD: 0.004
NR-AhR : 0.006
NR-Aromatase : 0.015
NR-ER : 0.08
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.015
SR-ARE : 0.083
SR-ATAD5 : 0.004
SR-HSE : 0.169
SR-MMP : 0.017
SR-p53 : 0.899
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 : 3.414
t1/2 : 0.535
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