Canonical Smiles : COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC
Inchi Key : DIHXHTWYVOYYDC-INIZCTEOSA-N
IUPAC : (13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
Pubchem ID : 161665
Smiles : COc1cc2c(cc1OC)C1Cc3ccc(O)c(OC)c3CN1CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 341.16
Volume : 350.589
Density : 0.973
nHA : 5
nHD : 1
nRot : 3
nRing : 4
Max Ring : 18
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 1
TPSA : 51.16
logS : -1.832
logP: 2.476
logD7.4 : 2.983
ABSORPTION
Caco-2 Permeability : -5.003
MDCK Permeability : 0.0000224814
Pgp-inhibitor : 0.295
Pgp-substrate : 0.576
HIA : 0.004
F20% : 0.008
F30% : 0.097
DISTRIBUTION
PPB : 0.90869
VD : 1.047
BBB Penetration : 0.992
Fu : 0.0915332
METABOLISM
CYP 1A2 inhibitor : 0.459
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.233
CYP 2C19 substrate : 0.924
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.657
CYP 2D6 inhibitor : 0.857
CYP 2D6 substrate : 0.921
CYP 3A4 inhibitor : 0.037
CYP 3A4 substrate : 0.92
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MEDICINAL CHEMISTRY
QED : 0.93
SAscore : 2.931
Fsp : 0.4
MCE-18 : 73.857
NPscore : 1.197
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 : 0.249
H-HT : 0.142
DILI : 0.335
AMES Toxicity : 0.195
Rat Oral Acute Toxicity : 0.56
FDAMDD : 0.911
Skin Sensitization : 0.435
Carcinogencity : 0.106
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.926
Bioconcentration Factor : 1.971
IGC50 : 4.318
LC50FM : 4.993
LC50DM : 6.252
NR-AR : 0.184
NR-AR-LBD: 0.024
NR-AhR : 0.821
NR-Aromatase : 0.51
NR-ER : 0.158
NR-ER-LBD : 0.4
NR-PPAR-gamma : 0.011
SR-ARE : 0.403
SR-ATAD5 : 0.088
SR-HSE : 0.055
SR-MMP : 0.444
SR-p53 : 0.55
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 : 13.949
t1/2 : 0.825
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