Canonical Smiles : Cc1=C(C(=O)C(=C(C1=O)Oc(=O)C)Ccccccccccccccc2=C(C(=O)C(=C(C2=O)Oc(=O)C)C)O)O
Inchi Key : Ntzrxipbnhavau-Uhfffaoysa-N
IUPAC : [5-[14-(2-Acetyloxy-5-Hydroxy-4-Methyl-3,6-Dioxocyclohexa-1,4-Dien-1-Yl)Tetradecyl]-4-Hydroxy-2-Methyl-3,6-Dioxocyclohexa-1,4-Dien-1-Yl] Acetate
Pubchem ID : 10326014
Smiles : CC(=O)Oc1c(C)c(O)c(O)c(C=CCCCCCCCCCCC=Cc2c(O)c(O)c(C)c(O)c2OC(C)=O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 586.28
Volume : 606.453
Density : 0.967
nHA : 10
nHD : 6
nRot : 17
nRing : 2
Max Ring : 6
nHet: 10
fChar : 0
nRig : 16
Flexibility : 1.062
Stereo Centers : 0
TPSA : 173.98
logS : -3.07
logP: 6.791
logD7.4 : 2.864
ABSORPTION
Caco-2 Permeability : -5.261
MDCK Permeability : 0.0000233011
Pgp-inhibitor : 0.969
Pgp-substrate : 0.139
HIA : 0.061
F20% : 0.991
F30% : 0.046
DISTRIBUTION
PPB : 1.01636
VD : 0.724
BBB Penetration : 0.002
Fu : 0.0183486
METABOLISM
CYP 1A2 inhibitor : 0.235
CYP 1A2 substrate : 0.166
CYP 2C19 inhibitor : 0.374
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.383
CYP 2C9 substrate : 0.665
CYP 2D6 inhibitor : 0.117
CYP 2D6 substrate : 0.176
CYP 3A4 inhibitor : 0.111
CYP 3A4 substrate : 0.05
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MEDICINAL CHEMISTRY
QED : 0.042
SAscore : 3.45
Fsp : 0.438
MCE-18 : 20
NPscore : 1.047
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 2
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.017
DILI : 0.031
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.41
Skin Sensitization : 0.984
Carcinogencity : 0.135
Eye Corrosion : 0.136
Eye Irritation : 0.93
Respiratory Toxicity : 0.237
Bioconcentration Factor : 0.797
IGC50 : 4.364
LC50FM : 5.513
LC50DM : 6.046
NR-AR : 0.004
NR-AR-LBD: 0.011
NR-AhR : 0.863
NR-Aromatase : 0.878
NR-ER : 0.857
NR-ER-LBD : 0.593
NR-PPAR-gamma : 0.821
SR-ARE : 0.832
SR-ATAD5 : 0.213
SR-HSE : 0.981
SR-MMP : 0.974
SR-p53 : 0.996
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 13
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 0.634
t1/2 : 0.855
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