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Details of : Tetradecanal
Canonical Smiles : Cccccccccccccc=O
Inchi Key : Uhuftbalezwwih-Uhfffaoysa-N
IUPAC : Tetradecanal
Pubchem ID : 31291
Smiles : CCCCCCCCCCCCCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 212.21
Volume : 256.854
Density : 0.826
nHA : 1
nHD : 0
nRot : 12
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 12
Stereo Centers : 0
TPSA : 17.07
logS : -5.18
logP: 5.455
logD7.4 : 3.828
ABSORPTION
Caco-2 Permeability : -4.725
MDCK Permeability : 0.0000153283
Pgp-inhibitor : 0.015
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.99
F30% : 0.999
DISTRIBUTION
PPB : 0.870371
VD : 2.906
BBB Penetration : 0.971
Fu : 0.0384506
METABOLISM
CYP 1A2 inhibitor : 0.51
CYP 1A2 substrate : 0.212
CYP 2C19 inhibitor : 0.453
CYP 2C19 substrate : 0.071
CYP 2C9 inhibitor : 0.218
CYP 2C9 substrate : 0.918
CYP 2D6 inhibitor : 0.184
CYP 2D6 substrate : 0.134
CYP 3A4 inhibitor : 0.228
CYP 3A4 substrate : 0.059
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MEDICINAL CHEMISTRY
QED : 0.332
SAscore : 1.894
Fsp : 0.929
MCE-18 : 0
NPscore : 0.924
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.311
H-HT : 0.015
DILI : 0.094
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.029
Skin Sensitization : 0.973
Carcinogencity : 0.173
Eye Corrosion : 0.994
Eye Irritation : 0.96
Respiratory Toxicity : 0.965
Bioconcentration Factor : 2.68
IGC50 : 5.197
LC50FM : 5.705
LC50DM : 5.139
NR-AR : 0.025
NR-AR-LBD: 0.003
NR-AhR : 0.024
NR-Aromatase : 0.1
NR-ER : 0.682
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.538
SR-ARE : 0.086
SR-ATAD5 : 0.015
SR-HSE : 0.524
SR-MMP : 0.044
SR-p53 : 0.156
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 : 3.76
t1/2 : 0.211
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