Canonical Smiles : Coc1=C(C=C2C(=C1)Cc[N+]3=C2C=C4C=Cc(=C(C4=C3)Oc)O)Oc
Inchi Key : Vqsyxvwezatihl-Uhfffaoysa-O
IUPAC : 2,3,9-Trimethoxy-5,6-Dihydroisoquinolino[2,1-B]Isoquinolin-7-Ium-10-Ol
Pubchem ID : 3083983
Smiles : COc1cc2c(cc1OC)-c1cc3ccc(O)c(OC)c3c[n+]1CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.14
Volume : 346.635
Density : 0.975
nHA : 5
nHD : 1
nRot : 3
nRing : 4
Max Ring : 18
nHet: 5
fChar : 1
nRig : 21
Flexibility : 0.143
Stereo Centers : 0
TPSA : 51.8
logS : -5.617
logP: 3.64
logD7.4 : 3.508
ABSORPTION
Caco-2 Permeability : -5.157
MDCK Permeability : 0.0000180823
Pgp-inhibitor : 0.008
Pgp-substrate : 0.999
HIA : 0.016
F20% : 0.317
F30% : 0.71
DISTRIBUTION
PPB : 0.857462
VD : 1.072
BBB Penetration : 0.767
Fu : 0.0669788
METABOLISM
CYP 1A2 inhibitor : 0.494
CYP 1A2 substrate : 0.956
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.851
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.735
CYP 2D6 inhibitor : 0.412
CYP 2D6 substrate : 0.916
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.375
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MEDICINAL CHEMISTRY
QED : 0.746
SAscore : 2.745
Fsp : 0.25
MCE-18 : 47.52
NPscore : 1.508
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.199
H-HT : 0.095
DILI : 0.647
AMES Toxicity : 0.29
Rat Oral Acute Toxicity : 0.155
FDAMDD : 0.734
Skin Sensitization : 0.922
Carcinogencity : 0.114
Eye Corrosion : 0.003
Eye Irritation : 0.053
Respiratory Toxicity : 0.872
Bioconcentration Factor : 2.711
IGC50 : 4.457
LC50FM : 5.409
LC50DM : 6.586
NR-AR : 0.149
NR-AR-LBD: 0.117
NR-AhR : 0.927
NR-Aromatase : 0.851
NR-ER : 0.201
NR-ER-LBD : 0.757
NR-PPAR-gamma : 0.017
SR-ARE : 0.902
SR-ATAD5 : 0.672
SR-HSE : 0.715
SR-MMP : 0.912
SR-p53 : 0.874
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.553
t1/2 : 0.508
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