Canonical Smiles : COC1COC(C(C1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6
Inchi Key : FCOQWUOWHWHTJP-UHFFFAOYSA-N
IUPAC : 9-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-4,5-dimethoxyoxan-2-yl)oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Pubchem ID : 4485134
Smiles : COc1cc2c(OC3OCC(OC)C(OC)C3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 540.16
Volume : 514.47
Density : 1.05
nHA : 11
nHD : 1
nRot : 7
nRing : 6
Max Ring : 13
nHet: 11
fChar : 0
nRig : 32
Flexibility : 0.219
Stereo Centers : 4
TPSA : 120.37
logS : -4.868
logP: 2.49
logD7.4 : 2.778
ABSORPTION
Caco-2 Permeability : -5.131
MDCK Permeability : 0.0000556903
Pgp-inhibitor : 0.933
Pgp-substrate : 0.273
HIA : 0.004
F20% : 0.003
F30% : 0.009
DISTRIBUTION
PPB : 0.828341
VD : 0.625
BBB Penetration : 0.199
Fu : 0.0264481
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.98
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.548
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.726
CYP 2D6 inhibitor : 0.526
CYP 2D6 substrate : 0.882
CYP 3A4 inhibitor : 0.791
CYP 3A4 substrate : 0.444
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MEDICINAL CHEMISTRY
QED : 0.445
SAscore : 4.145
Fsp : 0.393
MCE-18 : 114.205
NPscore : 1.334
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.222
H-HT : 0.169
DILI : 0.931
AMES Toxicity : 0.879
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.151
Skin Sensitization : 0.051
Carcinogencity : 0.906
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.438
Bioconcentration Factor : 1.101
IGC50 : 4.859
LC50FM : 6.885
LC50DM : 7.122
NR-AR : 0.022
NR-AR-LBD: 0.108
NR-AhR : 0.962
NR-Aromatase : 0.745
NR-ER : 0.114
NR-ER-LBD : 0.717
NR-PPAR-gamma : 0.016
SR-ARE : 0.574
SR-ATAD5 : 0.858
SR-HSE : 0.769
SR-MMP : 0.929
SR-p53 : 0.991
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.495
t1/2 : 0.061
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