Canonical Smiles : COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
Inchi Key : AEQDJSLRWYMAQI-KRWDZBQOSA-N
IUPAC : (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Pubchem ID : 72301
Smiles : COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 355.18
Volume : 367.885
Density : 0.965
nHA : 5
nHD : 0
nRot : 4
nRing : 4
Max Ring : 18
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 1
TPSA : 40.16
logS : -2.443
logP: 2.653
logD7.4 : 3.035
ABSORPTION
Caco-2 Permeability : -4.956
MDCK Permeability : 0.0000252701
Pgp-inhibitor : 0.831
Pgp-substrate : 0.928
HIA : 0.003
F20% : 0.014
F30% : 0.436
DISTRIBUTION
PPB : 0.830138
VD : 1.145
BBB Penetration : 0.988
Fu : 0.0852519
METABOLISM
CYP 1A2 inhibitor : 0.152
CYP 1A2 substrate : 0.971
CYP 2C19 inhibitor : 0.251
CYP 2C19 substrate : 0.946
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.748
CYP 2D6 inhibitor : 0.66
CYP 2D6 substrate : 0.936
CYP 3A4 inhibitor : 0.071
CYP 3A4 substrate : 0.93
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MEDICINAL CHEMISTRY
QED : 0.841
SAscore : 2.82
Fsp : 0.429
MCE-18 : 73.333
NPscore : 0.866
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.253
H-HT : 0.118
DILI : 0.603
AMES Toxicity : 0.149
Rat Oral Acute Toxicity : 0.514
FDAMDD : 0.9
Skin Sensitization : 0.189
Carcinogencity : 0.062
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.945
Bioconcentration Factor : 2.646
IGC50 : 4.158
LC50FM : 5.289
LC50DM : 6.554
NR-AR : 0.33
NR-AR-LBD: 0.021
NR-AhR : 0.718
NR-Aromatase : 0.659
NR-ER : 0.083
NR-ER-LBD : 0.471
NR-PPAR-gamma : 0.006
SR-ARE : 0.315
SR-ATAD5 : 0.135
SR-HSE : 0.013
SR-MMP : 0.274
SR-p53 : 0.495
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.615
t1/2 : 0.716
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