Canonical Smiles : CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC
Inchi Key : MMAYTCMMKJYIAM-RUGRQLENSA-N
IUPAC : methyl (1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Pubchem ID : 73255
Smiles : CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.21
Volume : 381.468
Density : 0.965
nHA : 5
nHD : 1
nRot : 4
nRing : 6
Max Ring : 0
nHet: 5
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 54.56
logS : -3.987
logP: 3.777
logD7.4 : 3.894
ABSORPTION
Caco-2 Permeability : -4.924
MDCK Permeability : 0.0000134291
Pgp-inhibitor : 0.964
Pgp-substrate : 0.687
HIA : 0.004
F20% : 0.005
F30% : 0.013
DISTRIBUTION
PPB : 0.889867
VD : 1.59
BBB Penetration : 0.991
Fu : 0.0885927
METABOLISM
CYP 1A2 inhibitor : 0.387
CYP 1A2 substrate : 0.95
CYP 2C19 inhibitor : 0.567
CYP 2C19 substrate : 0.939
CYP 2C9 inhibitor : 0.167
CYP 2C9 substrate : 0.808
CYP 2D6 inhibitor : 0.961
CYP 2D6 substrate : 0.932
CYP 3A4 inhibitor : 0.916
CYP 3A4 substrate : 0.854
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MEDICINAL CHEMISTRY
QED : 0.845
SAscore : 5.044
Fsp : 0.591
MCE-18 : 98.4
NPscore : 1.422
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.528
H-HT : 0.388
DILI : 0.051
AMES Toxicity : 0.139
Rat Oral Acute Toxicity : 0.933
FDAMDD : 0.939
Skin Sensitization : 0.03
Carcinogencity : 0.441
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.941
Bioconcentration Factor : 1.813
IGC50 : 3.488
LC50FM : 4.295
LC50DM : 5.623
NR-AR : 0.003
NR-AR-LBD: 0.004
NR-AhR : 0.927
NR-Aromatase : 0.026
NR-ER : 0.084
NR-ER-LBD : 0.568
NR-PPAR-gamma : 0.004
SR-ARE : 0.104
SR-ATAD5 : 0.079
SR-HSE : 0.589
SR-MMP : 0.286
SR-p53 : 0.777
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 : 10.378
t1/2 : 0.242
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