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Details of : Pentatriaontane
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Inchi Key : VHQQPFLOGSTQPC-UHFFFAOYSA-N
IUPAC : pentatriacontane
Pubchem ID : 12413
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 492.56
Volume : 613.916
Density : 0.802
nHA : 0
nHD : 0
nRot : 32
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -8.407
logP: 15.923
logD7.4 : 5.509
ABSORPTION
Caco-2 Permeability : -5.649
MDCK Permeability : 0.00000113975
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.027
F30% : 1
DISTRIBUTION
PPB : 1.0477
VD : 6.195
BBB Penetration : 0.001
Fu : 0.00455008
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.1
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.985
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.007
CYP 3A4 inhibitor : 0.089
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.082
SAscore : 1.151
Fsp : 1
MCE-18 : 0
NPscore : 0.07
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 : 0.553
H-HT : 0.002
DILI : 0.535
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.063
Skin Sensitization : 0.987
Carcinogencity : 0.009
Eye Corrosion : 0.998
Eye Irritation : 0.921
Respiratory Toxicity : 0.102
Bioconcentration Factor : 0.592
IGC50 : 7.491
LC50FM : 4.65
LC50DM : 6.487
NR-AR : 0.008
NR-AR-LBD: 0.001
NR-AhR : 0.006
NR-Aromatase : 0.047
NR-ER : 0.347
NR-ER-LBD : 0.246
NR-PPAR-gamma : 0.031
SR-ARE : 0.23
SR-ATAD5 : 0.002
SR-HSE : 0.27
SR-MMP : 0.002
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 : 4.115
t1/2 : 0.002
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