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Details of : n-nonacosane
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Inchi Key : IGGUPRCHHJZPBS-UHFFFAOYSA-N
IUPAC : nonacosane
Pubchem ID : 12409
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 408.47
Volume : 510.14
Density : 0.801
nHA : 0
nHD : 0
nRot : 26
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -8.034
logP: 13.574
logD7.4 : 5.234
ABSORPTION
Caco-2 Permeability : -5.389
MDCK Permeability : 0.00000261529
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.062
F30% : 1
DISTRIBUTION
PPB : 1.01335
VD : 5.424
BBB Penetration : 0.003
Fu : 0.00706711
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.124
CYP 2C19 inhibitor : 0.104
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.977
CYP 2D6 inhibitor : 0.038
CYP 2D6 substrate : 0.014
CYP 3A4 inhibitor : 0.125
CYP 3A4 substrate : 0.011
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MEDICINAL CHEMISTRY
QED : 0.125
SAscore : 1.087
Fsp : 1
MCE-18 : 0
NPscore : 0.084
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.494
H-HT : 0.003
DILI : 0.475
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.049
Skin Sensitization : 0.98
Carcinogencity : 0.014
Eye Corrosion : 0.997
Eye Irritation : 0.924
Respiratory Toxicity : 0.178
Bioconcentration Factor : 1.032
IGC50 : 6.906
LC50FM : 5.294
LC50DM : 6.431
NR-AR : 0.016
NR-AR-LBD: 0.001
NR-AhR : 0.008
NR-Aromatase : 0.07
NR-ER : 0.352
NR-ER-LBD : 0.217
NR-PPAR-gamma : 0.052
SR-ARE : 0.252
SR-ATAD5 : 0.003
SR-HSE : 0.261
SR-MMP : 0.007
SR-p53 : 0.002
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 : 4.257
t1/2 : 0.006
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