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Details of : Nonacosan-1-Ol
Canonical Smiles : Ccccccccccccccccccccccccccccco
Inchi Key : Pkbsgdqyuybudy-Uhfffaoysa-N
IUPAC : Nonacosan-1-Ol
Pubchem ID : 243696
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.46
Volume : 518.93
Density : 0.818
nHA : 1
nHD : 1
nRot : 27
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -7.535
logP: 12.272
logD7.4 : 4.609
ABSORPTION
Caco-2 Permeability : -5.356
MDCK Permeability : 0.00000261943
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.031
F30% : 1
DISTRIBUTION
PPB : 0.992208
VD : 4.663
BBB Penetration : 0.002
Fu : 0.00873623
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.128
CYP 2C19 inhibitor : 0.103
CYP 2C19 substrate : 0.043
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.974
CYP 2D6 inhibitor : 0.07
CYP 2D6 substrate : 0.012
CYP 3A4 inhibitor : 0.126
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.13
SAscore : 1.497
Fsp : 1
MCE-18 : 0
NPscore : 0.25
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 : 0.578
H-HT : 0.005
DILI : 0.235
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.019
Skin Sensitization : 0.981
Carcinogencity : 0.017
Eye Corrosion : 0.996
Eye Irritation : 0.915
Respiratory Toxicity : 0.298
Bioconcentration Factor : 1.07
IGC50 : 6.725
LC50FM : 4.947
LC50DM : 6.202
NR-AR : 0.009
NR-AR-LBD: 0.001
NR-AhR : 0.01
NR-Aromatase : 0.115
NR-ER : 0.359
NR-ER-LBD : 0.221
NR-PPAR-gamma : 0.173
SR-ARE : 0.313
SR-ATAD5 : 0.002
SR-HSE : 0.635
SR-MMP : 0.018
SR-p53 : 0.006
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 : 4.823
t1/2 : 0.013
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