Canonical Smiles : C1=Cc=C2C(=C1)C3=C4N2C(=O)C=Cc4=Nc=C3
Inchi Key : Zervjpynqlonek-Uhfffaoysa-N
IUPAC : 1,6-Diazatetracyclo[7.6.1.05,16.010,15]Hexadeca-3,5(16),6,8,10,12,14-Heptaen-2-One
Pubchem ID : 97176
Smiles : O=c1ccc2nccc3c4ccccc4n1c23
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.06
Volume : 226.166
Density : 0.973
nHA : 3
nHD : 0
nRot : 0
nRing : 4
Max Ring : 15
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 0
TPSA : 34.37
logS : -3.637
logP: 2.239
logD7.4 : 2.549
ABSORPTION
Caco-2 Permeability : -4.652
MDCK Permeability : 0.0000224654
Pgp-inhibitor : 0.004
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.758
F30% : 0.035
DISTRIBUTION
PPB : 0.924694
VD : 0.66
BBB Penetration : 0.966
Fu : 0.0265562
METABOLISM
CYP 1A2 inhibitor : 0.991
CYP 1A2 substrate : 0.45
CYP 2C19 inhibitor : 0.671
CYP 2C19 substrate : 0.422
CYP 2C9 inhibitor : 0.395
CYP 2C9 substrate : 0.828
CYP 2D6 inhibitor : 0.199
CYP 2D6 substrate : 0.897
CYP 3A4 inhibitor : 0.179
CYP 3A4 substrate : 0.237
|
|
MEDICINAL CHEMISTRY
QED : 0.456
SAscore : 2.213
Fsp : 0
MCE-18 : 19
NPscore : 0.198
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 : 0.061
H-HT : 0.788
DILI : 0.743
AMES Toxicity : 0.957
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.942
Skin Sensitization : 0.107
Carcinogencity : 0.966
Eye Corrosion : 0.004
Eye Irritation : 0.872
Respiratory Toxicity : 0.713
Bioconcentration Factor : 2.222
IGC50 : 4.39
LC50FM : 5.065
LC50DM : 5.898
NR-AR : 0.013
NR-AR-LBD: 0.008
NR-AhR : 0.894
NR-Aromatase : 0.206
NR-ER : 0.364
NR-ER-LBD : 0.304
NR-PPAR-gamma : 0.281
SR-ARE : 0.726
SR-ATAD5 : 0.414
SR-HSE : 0.066
SR-MMP : 0.278
SR-p53 : 0.573
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 : 4.82
t1/2 : 0.668
|