Canonical Smiles : COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O
Inchi Key : JKPISQIIWUONPB-HNNXBMFYSA-N
IUPAC : (13aS)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
Pubchem ID : 6917970
Smiles : COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)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 : -1.724
logP: 2.156
logD7.4 : 2.826
ABSORPTION
Caco-2 Permeability : -5.062
MDCK Permeability : 0.000019782
Pgp-inhibitor : 0.075
Pgp-substrate : 0.146
HIA : 0.006
F20% : 0.034
F30% : 0.096
DISTRIBUTION
PPB : 0.926221
VD : 1.03
BBB Penetration : 0.972
Fu : 0.0863533
METABOLISM
CYP 1A2 inhibitor : 0.763
CYP 1A2 substrate : 0.957
CYP 2C19 inhibitor : 0.182
CYP 2C19 substrate : 0.726
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.601
CYP 2D6 inhibitor : 0.785
CYP 2D6 substrate : 0.911
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.878
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MEDICINAL CHEMISTRY
QED : 0.888
SAscore : 3.053
Fsp : 0.368
MCE-18 : 74.462
NPscore : 1.433
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 : 0.296
H-HT : 0.108
DILI : 0.168
AMES Toxicity : 0.348
Rat Oral Acute Toxicity : 0.445
FDAMDD : 0.925
Skin Sensitization : 0.803
Carcinogencity : 0.156
Eye Corrosion : 0.003
Eye Irritation : 0.051
Respiratory Toxicity : 0.87
Bioconcentration Factor : 1.365
IGC50 : 4.564
LC50FM : 4.703
LC50DM : 5.913
NR-AR : 0.063
NR-AR-LBD: 0.03
NR-AhR : 0.881
NR-Aromatase : 0.359
NR-ER : 0.273
NR-ER-LBD : 0.382
NR-PPAR-gamma : 0.017
SR-ARE : 0.433
SR-ATAD5 : 0.08
SR-HSE : 0.638
SR-MMP : 0.532
SR-p53 : 0.601
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 : 17.463
t1/2 : 0.845
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