Canonical Smiles : CN1CCC2=C3C1CC4=CC=CC=C4C3=CC=C2
Inchi Key : BZKUYNBAFQJRDM-UHFFFAOYSA-N
IUPAC : 6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Pubchem ID : 114911
Smiles : CN1CCc2cccc3c2C1Cc1ccccc1-3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 235.14
Volume : 263.54
Density : 0.892
nHA : 1
nHD : 0
nRot : 0
nRing : 4
Max Ring : 16
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 1
TPSA : 3.24
logS : -2.614
logP: 3.795
logD7.4 : 3.375
ABSORPTION
Caco-2 Permeability : -4.443
MDCK Permeability : 0.0000217064
Pgp-inhibitor : 0.763
Pgp-substrate : 0.09
HIA : 0.003
F20% : 0.73
F30% : 0.682
DISTRIBUTION
PPB : 0.913668
VD : 3.284
BBB Penetration : 0.986
Fu : 0.0729421
METABOLISM
CYP 1A2 inhibitor : 0.664
CYP 1A2 substrate : 0.897
CYP 2C19 inhibitor : 0.369
CYP 2C19 substrate : 0.947
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.295
CYP 2D6 inhibitor : 0.983
CYP 2D6 substrate : 0.927
CYP 3A4 inhibitor : 0.042
CYP 3A4 substrate : 0.868
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MEDICINAL CHEMISTRY
QED : 0.676
SAscore : 2.584
Fsp : 0.294
MCE-18 : 63.909
NPscore : 0.745
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 : 0.859
H-HT : 0.334
DILI : 0.067
AMES Toxicity : 0.844
Rat Oral Acute Toxicity : 0.547
FDAMDD : 0.879
Skin Sensitization : 0.266
Carcinogencity : 0.216
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.733
Bioconcentration Factor : 2.882
IGC50 : 4.592
LC50FM : 6.085
LC50DM : 5.938
NR-AR : 0.045
NR-AR-LBD: 0.006
NR-AhR : 0.372
NR-Aromatase : 0.013
NR-ER : 0.152
NR-ER-LBD : 0.03
NR-PPAR-gamma : 0.004
SR-ARE : 0.142
SR-ATAD5 : 0.008
SR-HSE : 0.008
SR-MMP : 0.11
SR-p53 : 0.101
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.725
t1/2 : 0.173
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