Canonical Smiles : CCOC1C2=CC(O1)CC3(C(O3)C4C(C(C2)OC(=O)C(=C)C)C(=C)C(=O)O4)C
Inchi Key : ISTMZKUQIYPSSB-UHFFFAOYSA-N
IUPAC : (14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl) 2-methylprop-2-enoate
Pubchem ID : 126011
Smiles : CCOC1C2=CC(O1)CC3(C(O3)C4C(C(C2)OC(=O)C(=C)C)C(=C)C(=O)O4)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.17
Volume : 385.896
Density : 1.011
nHA : 7
nHD : 0
nRot : 5
nRing : 4
Max Ring : 15
nHet: 7
fChar : 0
nRig : 23
Flexibility : 0.217
Stereo Centers : 7
TPSA : 83.59
logS : -2.956
logP: 1.818
logD7.4 : 1.718
ABSORPTION
Caco-2 Permeability : -4.846
MDCK Permeability : 0.0000193808
Pgp-inhibitor : 0.006
Pgp-substrate : 0
HIA : 0.019
F20% : 0.034
F30% : 0.786
DISTRIBUTION
PPB : 0.470183
VD : 2.374
BBB Penetration : 0.112
Fu : 0.157843
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.503
CYP 2C19 inhibitor : 0.125
CYP 2C19 substrate : 0.785
CYP 2C9 inhibitor : 0.288
CYP 2C9 substrate : 0.03
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.138
CYP 3A4 inhibitor : 0.424
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.315
SAscore : 6.349
Fsp : 0.619
MCE-18 : 65.765
NPscore : 3.222
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.122
DILI : 0.974
AMES Toxicity : 0.744
Rat Oral Acute Toxicity : 0.933
FDAMDD : 0.358
Skin Sensitization : 0.306
Carcinogencity : 0.788
Eye Corrosion : 0.004
Eye Irritation : 0.038
Respiratory Toxicity : 0.851
Bioconcentration Factor : 1.106
IGC50 : 4.401
LC50FM : 6.395
LC50DM : 5.622
NR-AR : 0.003
NR-AR-LBD: 0.87
NR-AhR : 0.028
NR-Aromatase : 0.799
NR-ER : 0.077
NR-ER-LBD : 0.782
NR-PPAR-gamma : 0.77
SR-ARE : 0.94
SR-ATAD5 : 0.937
SR-HSE : 0.92
SR-MMP : 0.896
SR-p53 : 0.983
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 12.36
t1/2 : 0.067
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