Canonical Smiles : Cn1C2=Cc3=Cc=Cc=C3C4=C2C(=Cc5=C4Oco5)C(=O)C1=O
Inchi Key : Rzigkftvxwuucx-Uhfffaoysa-N
IUPAC : 11-Methyl-3,5-Dioxa-11-Azapentacyclo[10.7.1.02,6.08,20.014,19]Icosa-1(20),2(6),7,12,14,16,18-Heptaene-9,10-Dione
Pubchem ID : 94577
Smiles : CN1C(=O)C(=O)c2cc3c(c4c2c1cc1ccccc14)OCO3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 305.07
Volume : 299.531
Density : 1.018
nHA : 5
nHD : 0
nRot : 0
nRing : 5
Max Ring : 19
nHet: 5
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 0
TPSA : 55.84
logS : -7.341
logP: 3.701
logD7.4 : 2.951
ABSORPTION
Caco-2 Permeability : -4.744
MDCK Permeability : 0.0000471149
Pgp-inhibitor : 0.169
Pgp-substrate : 0
HIA : 0.002
F20% : 0.003
F30% : 0.053
DISTRIBUTION
PPB : 0.929919
VD : 0.682
BBB Penetration : 0.191
Fu : 0.0373954
METABOLISM
CYP 1A2 inhibitor : 0.975
CYP 1A2 substrate : 0.327
CYP 2C19 inhibitor : 0.893
CYP 2C19 substrate : 0.354
CYP 2C9 inhibitor : 0.831
CYP 2C9 substrate : 0.885
CYP 2D6 inhibitor : 0.86
CYP 2D6 substrate : 0.459
CYP 3A4 inhibitor : 0.855
CYP 3A4 substrate : 0.117
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MEDICINAL CHEMISTRY
QED : 0.473
SAscore : 2.675
Fsp : 0.111
MCE-18 : 54.6
NPscore : 1.011
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.179
DILI : 0.927
AMES Toxicity : 0.775
Rat Oral Acute Toxicity : 0.076
FDAMDD : 0.807
Skin Sensitization : 0.791
Carcinogencity : 0.94
Eye Corrosion : 0.007
Eye Irritation : 0.806
Respiratory Toxicity : 0.215
Bioconcentration Factor : 2.195
IGC50 : 4.688
LC50FM : 5.411
LC50DM : 5.823
NR-AR : 0.006
NR-AR-LBD: 0.74
NR-AhR : 0.992
NR-Aromatase : 0.492
NR-ER : 0.846
NR-ER-LBD : 0.618
NR-PPAR-gamma : 0.819
SR-ARE : 0.952
SR-ATAD5 : 0.901
SR-HSE : 0.832
SR-MMP : 0.962
SR-p53 : 0.99
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 2.118
t1/2 : 0.176
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