Canonical Smiles : CCCCCCCCCCCCCCC[CH2]
Inchi Key : VHOGADCBMMJONL-UHFFFAOYSA-N
IUPAC : Hexadecyl
Pubchem ID : 172416
Smiles : [CH2]CCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 225.26
Volume : 283.974
Density : 0.793
nHA : 0
nHD : 0
nRot : 13
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -6.981
logP: 7.769
logD7.4 : 4.266
ABSORPTION
Caco-2 Permeability : -4.764
MDCK Permeability : 0.0000108055
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.228
F30% : 0.994
DISTRIBUTION
PPB : 0.985723
VD : 3.936
BBB Penetration : 0.109
Fu : 0.0152659
METABOLISM
CYP 1A2 inhibitor : 0.294
CYP 1A2 substrate : 0.193
CYP 2C19 inhibitor : 0.388
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.105
CYP 2C9 substrate : 0.943
CYP 2D6 inhibitor : 0.246
CYP 2D6 substrate : 0.065
CYP 3A4 inhibitor : 0.193
CYP 3A4 substrate : 0.048
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MEDICINAL CHEMISTRY
QED : 0.323
SAscore : 1.882
Fsp : 0.938
MCE-18 : 0
NPscore : 0.208
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 : 0.232
H-HT : 0.009
DILI : 0.298
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.029
Skin Sensitization : 0.952
Carcinogencity : 0.038
Eye Corrosion : 0.995
Eye Irritation : 0.944
Respiratory Toxicity : 0.482
Bioconcentration Factor : 2.14
IGC50 : 5.643
LC50FM : 6.285
LC50DM : 5.585
NR-AR : 0.077
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.045
NR-ER : 0.36
NR-ER-LBD : 0.073
NR-PPAR-gamma : 0.102
SR-ARE : 0.106
SR-ATAD5 : 0.011
SR-HSE : 0.217
SR-MMP : 0.033
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 1
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 : 4.149
t1/2 : 0.069
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