Canonical Smiles : C[N+]1(Ccc2=Cc(=C(C=C2C1Cc3=Cc=C(C=C3)O)Oc)O)C
Inchi Key : Zktmlinfiqcern-Qgzvfwflsa-O
IUPAC : (1R)-1-[(4-Hydroxyphenyl)Methyl]-7-Methoxy-2,2-Dimethyl-3,4-Dihydro-1H-Isoquinolin-2-Ium-6-Ol
Pubchem ID : 5274587
Smiles : COc1cc2c(cc1O)CC[N+](C)(C)C2Cc1ccc(O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.18
Volume : 334.378
Density : 0.94
nHA : 4
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 4
fChar : 1
nRig : 17
Flexibility : 0.176
Stereo Centers : 1
TPSA : 49.69
logS : 0.665
logP: -0.282
logD7.4 : 2.295
ABSORPTION
Caco-2 Permeability : -5.531
MDCK Permeability : 0.00000691618
Pgp-inhibitor : 0.001
Pgp-substrate : 0.905
HIA : 0.993
F20% : 1
F30% : 0.998
DISTRIBUTION
PPB : 0.369417
VD : 2.635
BBB Penetration : 0.165
Fu : 0.574001
METABOLISM
CYP 1A2 inhibitor : 0.049
CYP 1A2 substrate : 0.952
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.723
CYP 2D6 inhibitor : 0.08
CYP 2D6 substrate : 0.94
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.518
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MEDICINAL CHEMISTRY
QED : 0.856
SAscore : 3.156
Fsp : 0.368
MCE-18 : 61.385
NPscore : 1.642
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.106
H-HT : 0.035
DILI : 0.005
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.205
FDAMDD : 0.959
Skin Sensitization : 0.272
Carcinogencity : 0.043
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.29
Bioconcentration Factor : 0.755
IGC50 : 4.457
LC50FM : 4.201
LC50DM : 5.501
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.035
NR-Aromatase : 0.007
NR-ER : 0.112
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.004
SR-ARE : 0.286
SR-ATAD5 : 0.007
SR-HSE : 0.003
SR-MMP : 0.224
SR-p53 : 0.046
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 : 5.162
t1/2 : 0.954
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