Canonical Smiles : Coc1=C(C=C2C3Cc4=Cc(=C(C=C4Cn3Ccc2=C1)O)O)Oc
Inchi Key : Vakiesmdocvmdv-Hnnxbmfysa-N
IUPAC : (13As)-2,3-Dimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline-10,11-Diol
Pubchem ID : 177294
Smiles : COc1cc2c(cc1OC)C1Cc3cc(O)c(O)cc3CN1CC2
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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 : -1.508
logP: 2.2
logD7.4 : 2.781
ABSORPTION
Caco-2 Permeability : -4.998
MDCK Permeability : 0.0000163628
Pgp-inhibitor : 0.06
Pgp-substrate : 0.128
HIA : 0.011
F20% : 0.367
F30% : 0.164
DISTRIBUTION
PPB : 0.858086
VD : 1.143
BBB Penetration : 0.91
Fu : 0.106375
METABOLISM
CYP 1A2 inhibitor : 0.253
CYP 1A2 substrate : 0.947
CYP 2C19 inhibitor : 0.079
CYP 2C19 substrate : 0.713
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.389
CYP 2D6 inhibitor : 0.681
CYP 2D6 substrate : 0.916
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.859
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MEDICINAL CHEMISTRY
QED : 0.831
SAscore : 2.886
Fsp : 0.368
MCE-18 : 74.462
NPscore : 0.904
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 : 0.117
H-HT : 0.116
DILI : 0.417
AMES Toxicity : 0.298
Rat Oral Acute Toxicity : 0.176
FDAMDD : 0.943
Skin Sensitization : 0.91
Carcinogencity : 0.073
Eye Corrosion : 0.003
Eye Irritation : 0.025
Respiratory Toxicity : 0.81
Bioconcentration Factor : 1.362
IGC50 : 4.801
LC50FM : 4.901
LC50DM : 5.833
NR-AR : 0.091
NR-AR-LBD: 0.048
NR-AhR : 0.894
NR-Aromatase : 0.298
NR-ER : 0.302
NR-ER-LBD : 0.237
NR-PPAR-gamma : 0.007
SR-ARE : 0.445
SR-ATAD5 : 0.23
SR-HSE : 0.727
SR-MMP : 0.745
SR-p53 : 0.665
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.822
t1/2 : 0.881
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