Canonical Smiles : C1C[N+]2=CC3=CC=CC=C3C=C2C4=CC=CC=C41
Inchi Key : UICBHOXXGLYZJH-UHFFFAOYSA-N
IUPAC : 5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
Pubchem ID : 114943
Smiles : c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.11
Volume : 259.586
Density : 0.894
nHA : 1
nHD : 0
nRot : 0
nRing : 4
Max Ring : 18
nHet: 1
fChar : 1
nRig : 21
Flexibility : 0
Stereo Centers : 0
TPSA : 3.88
logS : -5.769
logP: 4.568
logD7.4 : 3.856
ABSORPTION
Caco-2 Permeability : -4.708
MDCK Permeability : 0.0000269052
Pgp-inhibitor : 0.035
Pgp-substrate : 1
HIA : 0.015
F20% : 0.981
F30% : 0.97
DISTRIBUTION
PPB : 0.953303
VD : 2.145
BBB Penetration : 0.975
Fu : 0.0294961
METABOLISM
CYP 1A2 inhibitor : 0.65
CYP 1A2 substrate : 0.879
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.317
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.07
CYP 2D6 inhibitor : 0.99
CYP 2D6 substrate : 0.889
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.235
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MEDICINAL CHEMISTRY
QED : 0.523
SAscore : 2.419
Fsp : 0.118
MCE-18 : 39.789
NPscore : 0.892
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.179
H-HT : 0.064
DILI : 0.131
AMES Toxicity : 0.726
Rat Oral Acute Toxicity : 0.302
FDAMDD : 0.592
Skin Sensitization : 0.751
Carcinogencity : 0.663
Eye Corrosion : 0.006
Eye Irritation : 0.729
Respiratory Toxicity : 0.113
Bioconcentration Factor : 2.918
IGC50 : 4.488
LC50FM : 5.208
LC50DM : 5.654
NR-AR : 0.115
NR-AR-LBD: 0.032
NR-AhR : 0.727
NR-Aromatase : 0.884
NR-ER : 0.655
NR-ER-LBD : 0.299
NR-PPAR-gamma : 0.004
SR-ARE : 0.894
SR-ATAD5 : 0.131
SR-HSE : 0.122
SR-MMP : 0.586
SR-p53 : 0.583
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.085
t1/2 : 0.212
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