Canonical Smiles : CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3
Inchi Key : DCYAJVOKJAFSES-UHFFFAOYSA-N
IUPAC : N-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamide
Pubchem ID : 100188
Smiles : COc1c2c(cc3c1-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC3)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 383.14
Volume : 380.193
Density : 1.008
nHA : 7
nHD : 1
nRot : 4
nRing : 4
Max Ring : 19
nHet: 7
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 1
TPSA : 83.09
logS : -3.753
logP: 1.138
logD7.4 : 1.689
ABSORPTION
Caco-2 Permeability : -4.701
MDCK Permeability : 0.0000192404
Pgp-inhibitor : 0.366
Pgp-substrate : 0.436
HIA : 0.002
F20% : 0.003
F30% : 0.004
DISTRIBUTION
PPB : 0.70979
VD : 0.962
BBB Penetration : 0.69
Fu : 0.111138
METABOLISM
CYP 1A2 inhibitor : 0.428
CYP 1A2 substrate : 0.928
CYP 2C19 inhibitor : 0.552
CYP 2C19 substrate : 0.767
CYP 2C9 inhibitor : 0.14
CYP 2C9 substrate : 0.709
CYP 2D6 inhibitor : 0.382
CYP 2D6 substrate : 0.397
CYP 3A4 inhibitor : 0.879
CYP 3A4 substrate : 0.796
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MEDICINAL CHEMISTRY
QED : 0.877
SAscore : 3.105
Fsp : 0.333
MCE-18 : 75.571
NPscore : 1.055
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.68
DILI : 0.174
AMES Toxicity : 0.452
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.813
Skin Sensitization : 0.05
Carcinogencity : 0.769
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.041
Bioconcentration Factor : 1.079
IGC50 : 3.014
LC50FM : 4.965
LC50DM : 6.327
NR-AR : 0.059
NR-AR-LBD: 0.038
NR-AhR : 0.847
NR-Aromatase : 0.194
NR-ER : 0.593
NR-ER-LBD : 0.1
NR-PPAR-gamma : 0.166
SR-ARE : 0.694
SR-ATAD5 : 0.961
SR-HSE : 0.268
SR-MMP : 0.626
SR-p53 : 0.925
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.882
t1/2 : 0.193
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