Canonical Smiles : Cccccccccccc1=C(C(=O)C(=C(C1=O)O)Cc2=C(C(=O)C(=C(C2=O)O)Ccccccccccc)O)O
Inchi Key : Ssbanivtgnxxsj-Uhfffaoysa-N
IUPAC : 2-[(2,5-Dihydroxy-3,6-Dioxo-4-Undecylcyclohexa-1,4-Dien-1-Yl)Methyl]-3,6-Dihydroxy-5-Undecylcyclohexa-2,5-Diene-1,4-Dione
Pubchem ID : 417182
Smiles : CCCCCCCCC=CC=c1c(O)c(O)c(=Cc2c(O)c(O)c(CCCCCCCCCCC)c(O)c2O)c(O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 600.37
Volume : 646.033
Density : 0.929
nHA : 8
nHD : 8
nRot : 19
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 15
Flexibility : 1.267
Stereo Centers : 0
TPSA : 161.84
logS : -3.037
logP: 9.313
logD7.4 : 3.924
ABSORPTION
Caco-2 Permeability : -5.972
MDCK Permeability : 0.0000153041
Pgp-inhibitor : 0.657
Pgp-substrate : 0.003
HIA : 0.651
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 1.06334
VD : 4.742
BBB Penetration : 0.001
Fu : 0.0252803
METABOLISM
CYP 1A2 inhibitor : 0.28
CYP 1A2 substrate : 0.145
CYP 2C19 inhibitor : 0.392
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.126
CYP 2C9 substrate : 0.777
CYP 2D6 inhibitor : 0.479
CYP 2D6 substrate : 0.145
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.047
SAscore : 3.521
Fsp : 0.543
MCE-18 : 18
NPscore : 0.714
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 : 0.007
H-HT : 0.065
DILI : 0.026
AMES Toxicity : 0.238
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.753
Skin Sensitization : 0.989
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.911
Respiratory Toxicity : 0.181
Bioconcentration Factor : 1.087
IGC50 : 5.855
LC50FM : 5.664
LC50DM : 6.267
NR-AR : 0.001
NR-AR-LBD: 0.035
NR-AhR : 0.97
NR-Aromatase : 0.932
NR-ER : 0.757
NR-ER-LBD : 0.566
NR-PPAR-gamma : 0.875
SR-ARE : 0.895
SR-ATAD5 : 0.075
SR-HSE : 0.992
SR-MMP : 0.989
SR-p53 : 0.994
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 4
EXCRETION
CL : 1.469
t1/2 : 0.56
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