Canonical Smiles : C[N+]1(Ccc2=Cc(=C(C3=C2C1Cc4=C3C(=C(C=C4)Oc)O)O)Oc)C
Inchi Key : Ylrxaikmlinxqy-Zdusscgksa-O
IUPAC : (6As)-2,10-Dimethoxy-6,6-Dimethyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinolin-6-Ium-1,11-Diol
Pubchem ID : 73337
Smiles : COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1C(C2)[N+](C)(C)CC3
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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 : 16
nHet: 5
fChar : 1
nRig : 20
Flexibility : 0.1
Stereo Centers : 1
TPSA : 58.92
logS : 0.21
logP: 0.395
logD7.4 : 4.544
ABSORPTION
Caco-2 Permeability : -5.846
MDCK Permeability : 0.00000489335
Pgp-inhibitor : 0.001
Pgp-substrate : 0.98
HIA : 0.954
F20% : 0.999
F30% : 0.997
DISTRIBUTION
PPB : 0.468882
VD : 2.084
BBB Penetration : 0.147
Fu : 0.349862
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.961
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.157
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.389
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.932
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.612
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MEDICINAL CHEMISTRY
QED : 0.824
SAscore : 3.545
Fsp : 0.4
MCE-18 : 82.143
NPscore : 1.934
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.109
H-HT : 0.022
DILI : 0.009
AMES Toxicity : 0.162
Rat Oral Acute Toxicity : 0.254
FDAMDD : 0.948
Skin Sensitization : 0.176
Carcinogencity : 0.021
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.383
Bioconcentration Factor : 0.659
IGC50 : 3.835
LC50FM : 5.371
LC50DM : 6.919
NR-AR : 0.106
NR-AR-LBD: 0.086
NR-AhR : 0.512
NR-Aromatase : 0.016
NR-ER : 0.113
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.033
SR-ARE : 0.517
SR-ATAD5 : 0.01
SR-HSE : 0.101
SR-MMP : 0.385
SR-p53 : 0.614
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.18
t1/2 : 0.896
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