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Details of : Tetracosanal
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCC=O
Inchi Key : HGINZVDZNQJVLQ-UHFFFAOYSA-N
IUPAC : tetracosanal
Pubchem ID : 557529
Smiles : CCCCCCCCCCCCCCCCCCCCCCCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 352.37
Volume : 429.814
Density : 0.82
nHA : 1
nHD : 0
nRot : 22
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 22
Stereo Centers : 0
TPSA : 17.07
logS : -6.974
logP: 10.036
logD7.4 : 4.427
ABSORPTION
Caco-2 Permeability : -5.167
MDCK Permeability : 0.00000603059
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.827
F30% : 1
DISTRIBUTION
PPB : 0.984446
VD : 4.443
BBB Penetration : 0.019
Fu : 0.00941747
METABOLISM
CYP 1A2 inhibitor : 0.068
CYP 1A2 substrate : 0.154
CYP 2C19 inhibitor : 0.175
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.043
CYP 2C9 substrate : 0.965
CYP 2D6 inhibitor : 0.469
CYP 2D6 substrate : 0.047
CYP 3A4 inhibitor : 0.187
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.14
SAscore : 1.75
Fsp : 0.958
MCE-18 : 0
NPscore : 0.555
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.59
H-HT : 0.006
DILI : 0.308
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.042
Skin Sensitization : 0.985
Carcinogencity : 0.046
Eye Corrosion : 0.996
Eye Irritation : 0.93
Respiratory Toxicity : 0.958
Bioconcentration Factor : 1.498
IGC50 : 6.208
LC50FM : 5.393
LC50DM : 6.065
NR-AR : 0.021
NR-AR-LBD: 0.002
NR-AhR : 0.019
NR-Aromatase : 0.134
NR-ER : 0.49
NR-ER-LBD : 0.066
NR-PPAR-gamma : 0.3
SR-ARE : 0.284
SR-ATAD5 : 0.007
SR-HSE : 0.622
SR-MMP : 0.03
SR-p53 : 0.028
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.928
t1/2 : 0.035
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