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Details of : Dotriacontane
Canonical Smiles : Cccccccccccccccccccccccccccccccc
Inchi Key : Qhmgjgntmqdrqa-Uhfffaoysa-N
IUPAC : Dotriacontane
Pubchem ID : 11008
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 450.52
Volume : 562.028
Density : 0.802
nHA : 0
nHD : 0
nRot : 29
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -8.221
logP: 14.749
logD7.4 : 5.371
ABSORPTION
Caco-2 Permeability : -5.525
MDCK Permeability : 0.00000175738
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.041
F30% : 1
DISTRIBUTION
PPB : 1.02986
VD : 5.806
BBB Penetration : 0.001
Fu : 0.00566021
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.111
CYP 2C19 inhibitor : 0.087
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.981
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.009
CYP 3A4 inhibitor : 0.108
CYP 3A4 substrate : 0.008
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MEDICINAL CHEMISTRY
QED : 0.099
SAscore : 1.116
Fsp : 1
MCE-18 : 0
NPscore : 0.076
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 : 0.526
H-HT : 0.003
DILI : 0.505
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.055
Skin Sensitization : 0.984
Carcinogencity : 0.011
Eye Corrosion : 0.997
Eye Irritation : 0.922
Respiratory Toxicity : 0.131
Bioconcentration Factor : 0.812
IGC50 : 7.199
LC50FM : 4.952
LC50DM : 6.459
NR-AR : 0.011
NR-AR-LBD: 0.001
NR-AhR : 0.007
NR-Aromatase : 0.059
NR-ER : 0.349
NR-ER-LBD : 0.234
NR-PPAR-gamma : 0.042
SR-ARE : 0.244
SR-ATAD5 : 0.003
SR-HSE : 0.267
SR-MMP : 0.004
SR-p53 : 0.001
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 : 4.186
t1/2 : 0.004
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