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Details of : N-Butyl-Laurate
Canonical Smiles : CCCCCCCCCCCC(=O)OCCCC
Inchi Key : NDKYEUQMPZIGFN-UHFFFAOYSA-N
IUPAC : butyl dodecanoate
Pubchem ID : 61015
Smiles : CCCCCCCCCCCC(=O)OCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 256.24
Volume : 300.236
Density : 0.853
nHA : 2
nHD : 0
nRot : 14
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 14
Stereo Centers : 0
TPSA : 26.3
logS : -6.416
logP: 6.516
logD7.4 : 4.367
ABSORPTION
Caco-2 Permeability : -4.67
MDCK Permeability : 0.0000184302
Pgp-inhibitor : 0.072
Pgp-substrate : 0.004
HIA : 0.002
F20% : 0.972
F30% : 0.998
DISTRIBUTION
PPB : 0.973072
VD : 1.493
BBB Penetration : 0.219
Fu : 0.0182888
METABOLISM
CYP 1A2 inhibitor : 0.89
CYP 1A2 substrate : 0.202
CYP 2C19 inhibitor : 0.602
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.351
CYP 2C9 substrate : 0.889
CYP 2D6 inhibitor : 0.123
CYP 2D6 substrate : 0.061
CYP 3A4 inhibitor : 0.423
CYP 3A4 substrate : 0.083
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MEDICINAL CHEMISTRY
QED : 0.332
SAscore : 1.756
Fsp : 0.938
MCE-18 : 0
NPscore : 0.184
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.259
H-HT : 0.016
DILI : 0.17
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.047
FDAMDD : 0.013
Skin Sensitization : 0.948
Carcinogencity : 0.103
Eye Corrosion : 0.967
Eye Irritation : 0.976
Respiratory Toxicity : 0.836
Bioconcentration Factor : 2.189
IGC50 : 5.234
LC50FM : 5.636
LC50DM : 4.892
NR-AR : 0.393
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.057
NR-ER : 0.333
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.093
SR-ARE : 0.046
SR-ATAD5 : 0.012
SR-HSE : 0.241
SR-MMP : 0.008
SR-p53 : 0.013
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 : 7.626
t1/2 : 0.395
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