Canonical Smiles : Cc(Co)Nc(=O)C1Cn(C2Cc3=Cnc4=Cc=Cc(=C34)C2=C1)C
Inchi Key : Wvvsznpyncnodu-Xtqgrxllsa-N
IUPAC : (6Ar,9R)-N-[(2S)-1-Hydroxypropan-2-Yl]-7-Methyl-6,6A,8,9-Tetrahydro-4H-Indolo[4,3-Fg]Quinoline-9-Carboxamide
Pubchem ID : 443884
Smiles : CC(CO)NC(=O)C1=CC2c3cccc4[nH]cc(c34)CC2N(C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 325.18
Volume : 337.706
Density : 0.963
nHA : 5
nHD : 3
nRot : 4
nRing : 4
Max Ring : 15
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.2
Stereo Centers : 3
TPSA : 68.36
logS : -2.441
logP: 1.035
logD7.4 : 1.4
ABSORPTION
Caco-2 Permeability : -4.899
MDCK Permeability : 0.00000485573
Pgp-inhibitor : 0.001
Pgp-substrate : 0.008
HIA : 0.015
F20% : 0.002
F30% : 0.006
DISTRIBUTION
PPB : 0.341783
VD : 1.878
BBB Penetration : 0.544
Fu : 0.669672
METABOLISM
CYP 1A2 inhibitor : 0.322
CYP 1A2 substrate : 0.76
CYP 2C19 inhibitor : 0.27
CYP 2C19 substrate : 0.752
CYP 2C9 inhibitor : 0.12
CYP 2C9 substrate : 0.837
CYP 2D6 inhibitor : 0.774
CYP 2D6 substrate : 0.879
CYP 3A4 inhibitor : 0.16
CYP 3A4 substrate : 0.678
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MEDICINAL CHEMISTRY
QED : 0.802
SAscore : 3.889
Fsp : 0.421
MCE-18 : 72.519
NPscore : 0.589
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.248
H-HT : 0.546
DILI : 0.053
AMES Toxicity : 0.637
Rat Oral Acute Toxicity : 0.741
FDAMDD : 0.93
Skin Sensitization : 0.548
Carcinogencity : 0.279
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.684
Bioconcentration Factor : 0.154
IGC50 : 1.997
LC50FM : 3.214
LC50DM : 4.62
NR-AR : 0.001
NR-AR-LBD: 0.005
NR-AhR : 0.935
NR-Aromatase : 0.004
NR-ER : 0.196
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.008
SR-ARE : 0.384
SR-ATAD5 : 0.009
SR-HSE : 0.212
SR-MMP : 0.569
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 9.099
t1/2 : 0.708
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