Canonical Smiles : C1=Cc=C2C(=C1)C3=C(N2)C=C4C(=N3)C=Cc5=Cn=Cn=C54
Inchi Key : Utbkzjyfnrcpnf-Uhfffaoysa-N
IUPAC : 2,10,15,17-Tetrazapentacyclo[11.8.0.03,11.04,9.014,19]Henicosa-1,3(11),4,6,8,12,14,16,18,20-Decaene
Pubchem ID : 129650223
Smiles : c1ccc2c(c1)[nH]c1cc3c(ccc4cncnc43)nc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.09
Volume : 277.428
Density : 0.974
nHA : 4
nHD : 1
nRot : 0
nRing : 5
Max Ring : 21
nHet: 4
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 0
TPSA : 54.46
logS : -5.421
logP: 3.265
logD7.4 : 3.062
ABSORPTION
Caco-2 Permeability : -4.995
MDCK Permeability : 0.0000164814
Pgp-inhibitor : 0.112
Pgp-substrate : 0.153
HIA : 0.029
F20% : 0.886
F30% : 0.969
DISTRIBUTION
PPB : 0.96647
VD : 2.495
BBB Penetration : 0.74
Fu : 0.0189222
METABOLISM
CYP 1A2 inhibitor : 0.997
CYP 1A2 substrate : 0.2
CYP 2C19 inhibitor : 0.834
CYP 2C19 substrate : 0.104
CYP 2C9 inhibitor : 0.464
CYP 2C9 substrate : 0.804
CYP 2D6 inhibitor : 0.797
CYP 2D6 substrate : 0.859
CYP 3A4 inhibitor : 0.956
CYP 3A4 substrate : 0.244
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MEDICINAL CHEMISTRY
QED : 0.435
SAscore : 2.39
Fsp : 0
MCE-18 : 23
NPscore : -0.428
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 : 0.646
H-HT : 0.826
DILI : 0.979
AMES Toxicity : 0.916
Rat Oral Acute Toxicity : 0.649
FDAMDD : 0.884
Skin Sensitization : 0.945
Carcinogencity : 0.107
Eye Corrosion : 0.004
Eye Irritation : 0.918
Respiratory Toxicity : 0.984
Bioconcentration Factor : 1.806
IGC50 : 4.626
LC50FM : 5.61
LC50DM : 5.604
NR-AR : 0.014
NR-AR-LBD: 0.936
NR-AhR : 0.992
NR-Aromatase : 0.962
NR-ER : 0.679
NR-ER-LBD : 0.548
NR-PPAR-gamma : 0.976
SR-ARE : 0.971
SR-ATAD5 : 0.968
SR-HSE : 0.953
SR-MMP : 0.889
SR-p53 : 0.986
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.533
t1/2 : 0.481
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