Canonical Smiles : COC1=CC(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4
Inchi Key : DRUBOMIDMLWOQH-UHFFFAOYSA-N
IUPAC : 4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Pubchem ID : 11687449
Smiles : COc1cc(=O)n2c3ccccc3c3ccnc1c32
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 250.07
Volume : 252.253
Density : 0.991
nHA : 4
nHD : 0
nRot : 1
nRing : 4
Max Ring : 15
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 0
TPSA : 43.6
logS : -3.242
logP: 2.089
logD7.4 : 2.495
ABSORPTION
Caco-2 Permeability : -4.747
MDCK Permeability : 0.0000224403
Pgp-inhibitor : 0.003
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.036
F30% : 0.141
DISTRIBUTION
PPB : 0.934791
VD : 0.654
BBB Penetration : 0.977
Fu : 0.0316202
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.941
CYP 2C19 inhibitor : 0.799
CYP 2C19 substrate : 0.808
CYP 2C9 inhibitor : 0.587
CYP 2C9 substrate : 0.887
CYP 2D6 inhibitor : 0.064
CYP 2D6 substrate : 0.886
CYP 3A4 inhibitor : 0.363
CYP 3A4 substrate : 0.361
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MEDICINAL CHEMISTRY
QED : 0.521
SAscore : 2.296
Fsp : 0.067
MCE-18 : 20
NPscore : -0.118
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 : 0.062
H-HT : 0.36
DILI : 0.893
AMES Toxicity : 0.964
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.946
Skin Sensitization : 0.084
Carcinogencity : 0.969
Eye Corrosion : 0.004
Eye Irritation : 0.721
Respiratory Toxicity : 0.853
Bioconcentration Factor : 2.364
IGC50 : 4.369
LC50FM : 5.396
LC50DM : 6.356
NR-AR : 0.008
NR-AR-LBD: 0.019
NR-AhR : 0.92
NR-Aromatase : 0.411
NR-ER : 0.147
NR-ER-LBD : 0.053
NR-PPAR-gamma : 0.768
SR-ARE : 0.828
SR-ATAD5 : 0.43
SR-HSE : 0.363
SR-MMP : 0.375
SR-p53 : 0.853
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.775
t1/2 : 0.733
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