Canonical Smiles : Cc=C1Cn(C2Cc3=C(C(=O)Cc1C2C(=O)Oc)Nc4=Cc=Cc=C34)C
Inchi Key : Typmtmpltvsobu-Uhfffaoysa-N
IUPAC : Methyl 15-Ethylidene-17-Methyl-12-Oxo-10,17-Diazatetracyclo[12.3.1.03,11.04,9]Octadeca-3(11),4,6,8-Tetraene-18-Carboxylate
Pubchem ID : 320369
Smiles : CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 352.18
Volume : 367.455
Density : 0.958
nHA : 5
nHD : 1
nRot : 2
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 24
Flexibility : 0.083
Stereo Centers : 3
TPSA : 62.4
logS : -3.748
logP: 3.399
logD7.4 : 3.26
ABSORPTION
Caco-2 Permeability : -4.638
MDCK Permeability : 0.0000213692
Pgp-inhibitor : 0.745
Pgp-substrate : 0.012
HIA : 0.007
F20% : 0.009
F30% : 0.058
DISTRIBUTION
PPB : 0.703807
VD : 1.69
BBB Penetration : 0.98
Fu : 0.379585
METABOLISM
CYP 1A2 inhibitor : 0.637
CYP 1A2 substrate : 0.611
CYP 2C19 inhibitor : 0.394
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.074
CYP 2C9 substrate : 0.524
CYP 2D6 inhibitor : 0.836
CYP 2D6 substrate : 0.877
CYP 3A4 inhibitor : 0.609
CYP 3A4 substrate : 0.832
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MEDICINAL CHEMISTRY
QED : 0.633
SAscore : 4.575
Fsp : 0.429
MCE-18 : 78.2
NPscore : 1.661
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.099
DILI : 0.284
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.91
FDAMDD : 0.913
Skin Sensitization : 0.12
Carcinogencity : 0.876
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.984
Bioconcentration Factor : 0.434
IGC50 : 3.888
LC50FM : 5.775
LC50DM : 5.932
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.921
NR-Aromatase : 0.007
NR-ER : 0.07
NR-ER-LBD : 0.045
NR-PPAR-gamma : 0.004
SR-ARE : 0.165
SR-ATAD5 : 0.049
SR-HSE : 0.621
SR-MMP : 0.336
SR-p53 : 0.349
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.048
t1/2 : 0.159
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