Canonical Smiles : CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC
Inchi Key : LELBFTMXCIIKKX-MYLQJJOTSA-N
IUPAC : methyl (E)-2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Pubchem ID : 15560576
Smiles : CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 398.22
Volume : 413.474
Density : 0.963
nHA : 6
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.273
Stereo Centers : 3
TPSA : 63.79
logS : -3.314
logP: 3.7
logD7.4 : 3.614
ABSORPTION
Caco-2 Permeability : -4.862
MDCK Permeability : 0.0000170122
Pgp-inhibitor : 0.987
Pgp-substrate : 0.084
HIA : 0.005
F20% : 0.008
F30% : 0.03
DISTRIBUTION
PPB : 0.855756
VD : 1.374
BBB Penetration : 0.992
Fu : 0.150777
METABOLISM
CYP 1A2 inhibitor : 0.753
CYP 1A2 substrate : 0.955
CYP 2C19 inhibitor : 0.66
CYP 2C19 substrate : 0.927
CYP 2C9 inhibitor : 0.214
CYP 2C9 substrate : 0.658
CYP 2D6 inhibitor : 0.949
CYP 2D6 substrate : 0.908
CYP 3A4 inhibitor : 0.898
CYP 3A4 substrate : 0.923
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MEDICINAL CHEMISTRY
QED : 0.471
SAscore : 4.013
Fsp : 0.522
MCE-18 : 78.2
NPscore : 1.542
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.909
H-HT : 0.271
DILI : 0.067
AMES Toxicity : 0.116
Rat Oral Acute Toxicity : 0.973
FDAMDD : 0.951
Skin Sensitization : 0.299
Carcinogencity : 0.907
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.973
Bioconcentration Factor : 0.951
IGC50 : 3.389
LC50FM : 5.221
LC50DM : 6.308
NR-AR : 0.004
NR-AR-LBD: 0.006
NR-AhR : 0.945
NR-Aromatase : 0.004
NR-ER : 0.075
NR-ER-LBD : 0.123
NR-PPAR-gamma : 0.011
SR-ARE : 0.333
SR-ATAD5 : 0.011
SR-HSE : 0.161
SR-MMP : 0.637
SR-p53 : 0.084
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.159
t1/2 : 0.38
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