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Details of : Myricyl Pentadecanoate
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
Inchi Key : KMEHEQFDWWYZIO-UHFFFAOYSA-N
IUPAC : triacontyl hexadecanoate
Pubchem ID : 80126
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 676.71
Volume : 819.116
Density : 0.826
nHA : 2
nHD : 0
nRot : 44
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 44
Stereo Centers : 0
TPSA : 26.3
logS : -8.784
logP: 18.552
logD7.4 : 5.773
ABSORPTION
Caco-2 Permeability : -5.719
MDCK Permeability : 0.00000034651
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.008
F20% : 0.051
F30% : 1
DISTRIBUTION
PPB : 1.08413
VD : 6.166
BBB Penetration : 0
Fu : 0.00303393
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.076
CYP 2C19 inhibitor : 0.049
CYP 2C19 substrate : 0.036
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.988
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.002
CYP 3A4 inhibitor : 0.067
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.047
SAscore : 2.112
Fsp : 0.978
MCE-18 : 0
NPscore : 0.081
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.662
H-HT : 0.002
DILI : 0.545
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.019
Skin Sensitization : 0.993
Carcinogencity : 0.007
Eye Corrosion : 0.981
Eye Irritation : 0.911
Respiratory Toxicity : 0.205
Bioconcentration Factor : -0.11
IGC50 : 8.18
LC50FM : 3.044
LC50DM : 6.564
NR-AR : 0.007
NR-AR-LBD: 0.001
NR-AhR : 0.003
NR-Aromatase : 0.017
NR-ER : 0.339
NR-ER-LBD : 0.263
NR-PPAR-gamma : 0.007
SR-ARE : 0.167
SR-ATAD5 : 0.001
SR-HSE : 0.392
SR-MMP : 0
SR-p53 : 0
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 : 4.299
t1/2 : 0.001
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