Canonical Smiles : COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
Inchi Key : KNWVMRVOBAFFMH-UHFFFAOYSA-N
IUPAC : 3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
Pubchem ID : 22955
Smiles : COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 327.15
Volume : 333.293
Density : 0.982
nHA : 5
nHD : 2
nRot : 2
nRing : 4
Max Ring : 18
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0.095
Stereo Centers : 1
TPSA : 62.16
logS : -1.645
logP: 2.129
logD7.4 : 2.537
ABSORPTION
Caco-2 Permeability : -4.991
MDCK Permeability : 0.0000188853
Pgp-inhibitor : 0.188
Pgp-substrate : 0.106
HIA : 0.011
F20% : 0.053
F30% : 0.134
DISTRIBUTION
PPB : 0.941401
VD : 0.968
BBB Penetration : 0.965
Fu : 0.0781916
METABOLISM
CYP 1A2 inhibitor : 0.333
CYP 1A2 substrate : 0.958
CYP 2C19 inhibitor : 0.161
CYP 2C19 substrate : 0.798
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.435
CYP 2D6 inhibitor : 0.763
CYP 2D6 substrate : 0.916
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.888
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MEDICINAL CHEMISTRY
QED : 0.888
SAscore : 2.994
Fsp : 0.368
MCE-18 : 74.462
NPscore : 1.261
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 : 0.083
H-HT : 0.144
DILI : 0.207
AMES Toxicity : 0.241
Rat Oral Acute Toxicity : 0.379
FDAMDD : 0.929
Skin Sensitization : 0.882
Carcinogencity : 0.152
Eye Corrosion : 0.003
Eye Irritation : 0.027
Respiratory Toxicity : 0.854
Bioconcentration Factor : 1.172
IGC50 : 4.613
LC50FM : 4.656
LC50DM : 5.944
NR-AR : 0.031
NR-AR-LBD: 0.038
NR-AhR : 0.89
NR-Aromatase : 0.513
NR-ER : 0.319
NR-ER-LBD : 0.401
NR-PPAR-gamma : 0.121
SR-ARE : 0.525
SR-ATAD5 : 0.141
SR-HSE : 0.698
SR-MMP : 0.54
SR-p53 : 0.62
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 17.575
t1/2 : 0.854
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