Canonical Smiles : CC1=NC(=C2C3=C(CCC3)SC2=N1)OC4=CC(=CC=C4)OC5=C6C7=C(CCC7)SC6=NC(=N5)C
Inchi Key : KGPGPUBNKKVOBH-UHFFFAOYSA-N
IUPAC : 10-methyl-12-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
Pubchem ID : 1761686
Smiles : CC1=NC(=C2C3=C(CCC3)SC2=N1)OC4=CC(=CC=C4)OC5=C6C7=C(CCC7)SC6=NC(=N5)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 486.12
Volume : 467.941
Density : 1.039
nHA : 6
nHD : 0
nRot : 4
nRing : 7
Max Ring : 12
nHet: 8
fChar : 0
nRig : 34
Flexibility : 0.118
Stereo Centers : 0
TPSA : 70.02
logS : -8.214
logP: 6.878
logD7.4 : 4.443
ABSORPTION
Caco-2 Permeability : -5.188
MDCK Permeability : 0.0000110375
Pgp-inhibitor : 0.904
Pgp-substrate : 0.001
HIA : 0.533
F20% : 0.775
F30% : 0.801
DISTRIBUTION
PPB : 0.979249
VD : 0.754
BBB Penetration : 0.262
Fu : 0.00919112
METABOLISM
CYP 1A2 inhibitor : 0.251
CYP 1A2 substrate : 0.934
CYP 2C19 inhibitor : 0.848
CYP 2C19 substrate : 0.07
CYP 2C9 inhibitor : 0.942
CYP 2C9 substrate : 0.151
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.21
CYP 3A4 inhibitor : 0.206
CYP 3A4 substrate : 0.778
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MEDICINAL CHEMISTRY
QED : 0.276
SAscore : 2.853
Fsp : 0.308
MCE-18 : 82.353
NPscore : -1.269
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.235
H-HT : 0.074
DILI : 0.911
AMES Toxicity : 0.354
Rat Oral Acute Toxicity : 0.629
FDAMDD : 0.773
Skin Sensitization : 0.932
Carcinogencity : 0.629
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.08
Bioconcentration Factor : 1.318
IGC50 : 5.136
LC50FM : 7.819
LC50DM : 6.419
NR-AR : 0.002
NR-AR-LBD: 0.375
NR-AhR : 0.997
NR-Aromatase : 0.967
NR-ER : 0.843
NR-ER-LBD : 0.807
NR-PPAR-gamma : 0.483
SR-ARE : 0.952
SR-ATAD5 : 0.358
SR-HSE : 0.402
SR-MMP : 0.937
SR-p53 : 0.975
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.79
t1/2 : 0.021
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