Canonical Smiles : C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC
Inchi Key : LKLWVKCEYSPQHL-KKSFZXQISA-O
IUPAC : (7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol
Pubchem ID : 3082134
Smiles : C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.17
Volume : 351.907
Density : 0.972
nHA : 5
nHD : 2
nRot : 2
nRing : 4
Max Ring : 18
nHet: 5
fChar : 1
nRig : 21
Flexibility : 0.095
Stereo Centers : 2
TPSA : 58.92
logS : -0.908
logP: -0.317
logD7.4 : 2.296
ABSORPTION
Caco-2 Permeability : -5.806
MDCK Permeability : 0.0000065216
Pgp-inhibitor : 0
Pgp-substrate : 0.997
HIA : 0.987
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.253764
VD : 1.657
BBB Penetration : 0.127
Fu : 0.538499
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.931
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.534
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.285
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.683
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MEDICINAL CHEMISTRY
QED : 0.824
SAscore : 3.772
Fsp : 0.4
MCE-18 : 80.571
NPscore : 2.014
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.024
DILI : 0.011
AMES Toxicity : 0.076
Rat Oral Acute Toxicity : 0.112
FDAMDD : 0.975
Skin Sensitization : 0.915
Carcinogencity : 0.031
Eye Corrosion : 0.003
Eye Irritation : 0.037
Respiratory Toxicity : 0.102
Bioconcentration Factor : 0.629
IGC50 : 3.773
LC50FM : 3.637
LC50DM : 4.533
NR-AR : 0.044
NR-AR-LBD: 0.013
NR-AhR : 0.682
NR-Aromatase : 0.003
NR-ER : 0.101
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.008
SR-ARE : 0.321
SR-ATAD5 : 0.005
SR-HSE : 0.01
SR-MMP : 0.127
SR-p53 : 0.023
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.868
t1/2 : 0.955
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