Canonical Smiles : C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C
Inchi Key : ABSDACFLIMOXJY-INIZCTEOSA-O
IUPAC : (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
Pubchem ID : 167718
Smiles : COc1ccc(CC2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.19
Volume : 360.464
Density : 0.955
nHA : 5
nHD : 2
nRot : 4
nRing : 3
Max Ring : 10
nHet: 5
fChar : 1
nRig : 17
Flexibility : 0.235
Stereo Centers : 1
TPSA : 58.92
logS : 0.65
logP: -0.183
logD7.4 : 5.553
ABSORPTION
Caco-2 Permeability : -5.584
MDCK Permeability : 0.00000497643
Pgp-inhibitor : 0.001
Pgp-substrate : 0.985
HIA : 0.992
F20% : 0.999
F30% : 0.998
DISTRIBUTION
PPB : 0.342965
VD : 2.104
BBB Penetration : 0.115
Fu : 0.488365
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.957
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.087
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.602
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.944
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.648
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MEDICINAL CHEMISTRY
QED : 0.837
SAscore : 3.225
Fsp : 0.4
MCE-18 : 64.286
NPscore : 1.513
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.114
H-HT : 0.035
DILI : 0.007
AMES Toxicity : 0.067
Rat Oral Acute Toxicity : 0.136
FDAMDD : 0.959
Skin Sensitization : 0.222
Carcinogencity : 0.021
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.518
Bioconcentration Factor : 0.912
IGC50 : 4.239
LC50FM : 4.105
LC50DM : 5.923
NR-AR : 0.034
NR-AR-LBD: 0.003
NR-AhR : 0.039
NR-Aromatase : 0.007
NR-ER : 0.108
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.004
SR-ARE : 0.267
SR-ATAD5 : 0.009
SR-HSE : 0.004
SR-MMP : 0.2
SR-p53 : 0.015
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 : 5.07
t1/2 : 0.953
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