Canonical Smiles : CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
Inchi Key : CMKFQVZJOWHHDV-NQZBTDCJSA-N
IUPAC : methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
Pubchem ID : 5458190
Smiles : CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.18
Volume : 352.745
Density : 0.953
nHA : 4
nHD : 1
nRot : 3
nRing : 6
Max Ring : 0
nHet: 4
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 4
TPSA : 45.33
logS : -3.436
logP: 3.605
logD7.4 : 3.82
ABSORPTION
Caco-2 Permeability : -4.977
MDCK Permeability : 0.0000222318
Pgp-inhibitor : 0.98
Pgp-substrate : 0.908
HIA : 0.008
F20% : 0.037
F30% : 0.007
DISTRIBUTION
PPB : 0.907639
VD : 1.798
BBB Penetration : 0.995
Fu : 0.0657129
METABOLISM
CYP 1A2 inhibitor : 0.409
CYP 1A2 substrate : 0.879
CYP 2C19 inhibitor : 0.755
CYP 2C19 substrate : 0.906
CYP 2C9 inhibitor : 0.24
CYP 2C9 substrate : 0.538
CYP 2D6 inhibitor : 0.965
CYP 2D6 substrate : 0.911
CYP 3A4 inhibitor : 0.932
CYP 3A4 substrate : 0.833
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MEDICINAL CHEMISTRY
QED : 0.677
SAscore : 5.011
Fsp : 0.476
MCE-18 : 93.194
NPscore : 1.474
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 : 0.053
H-HT : 0.278
DILI : 0.238
AMES Toxicity : 0.318
Rat Oral Acute Toxicity : 0.973
FDAMDD : 0.798
Skin Sensitization : 0.04
Carcinogencity : 0.953
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.819
IGC50 : 2.229
LC50FM : 3.755
LC50DM : 4.763
NR-AR : 0.001
NR-AR-LBD: 0.005
NR-AhR : 0.92
NR-Aromatase : 0.054
NR-ER : 0.086
NR-ER-LBD : 0.576
NR-PPAR-gamma : 0.008
SR-ARE : 0.14
SR-ATAD5 : 0.051
SR-HSE : 0.425
SR-MMP : 0.311
SR-p53 : 0.805
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.352
t1/2 : 0.112
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