Canonical Smiles : COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)O
Inchi Key : JQFHQCMGGLBEJC-UHFFFAOYSA-N
IUPAC : 20-hydroxy-21-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18,20-nonaene-3,10-dione
Pubchem ID : 9798203
Smiles : COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.07
Volume : 343.94
Density : 1
nHA : 5
nHD : 1
nRot : 1
nRing : 5
Max Ring : 21
nHet: 5
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 0
TPSA : 76.74
logS : -6.631
logP: 4.845
logD7.4 : 3.286
ABSORPTION
Caco-2 Permeability : -4.93
MDCK Permeability : 0.0000333721
Pgp-inhibitor : 0.997
Pgp-substrate : 0
HIA : 0.011
F20% : 0.003
F30% : 0.995
DISTRIBUTION
PPB : 0.972138
VD : 0.308
BBB Penetration : 0.033
Fu : 0.0475395
METABOLISM
CYP 1A2 inhibitor : 0.944
CYP 1A2 substrate : 0.564
CYP 2C19 inhibitor : 0.622
CYP 2C19 substrate : 0.099
CYP 2C9 inhibitor : 0.6
CYP 2C9 substrate : 0.745
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.239
CYP 3A4 inhibitor : 0.298
CYP 3A4 substrate : 0.138
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MEDICINAL CHEMISTRY
QED : 0.496
SAscore : 2.474
Fsp : 0.048
MCE-18 : 54
NPscore : 1.004
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.811
DILI : 0.983
AMES Toxicity : 0.835
Rat Oral Acute Toxicity : 0.23
FDAMDD : 0.349
Skin Sensitization : 0.474
Carcinogencity : 0.968
Eye Corrosion : 0.003
Eye Irritation : 0.523
Respiratory Toxicity : 0.035
Bioconcentration Factor : 1.328
IGC50 : 5.303
LC50FM : 5.696
LC50DM : 6.593
NR-AR : 0.008
NR-AR-LBD: 0.779
NR-AhR : 0.983
NR-Aromatase : 0.82
NR-ER : 0.678
NR-ER-LBD : 0.585
NR-PPAR-gamma : 0.83
SR-ARE : 0.955
SR-ATAD5 : 0.859
SR-HSE : 0.241
SR-MMP : 0.962
SR-p53 : 0.964
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 8
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.825
t1/2 : 0.052
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