Canonical Smiles : C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Inchi Key : LLEJIEBFSOEYIV-UHFFFAOYSA-N
IUPAC : 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Pubchem ID : 2703
Smiles : C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 348.12
Volume : 352.738
Density : 0.987
nHA : 5
nHD : 0
nRot : 2
nRing : 5
Max Ring : 21
nHet: 5
fChar : 1
nRig : 25
Flexibility : 0.08
Stereo Centers : 0
TPSA : 40.8
logS : -7.891
logP: 4.916
logD7.4 : 3.753
ABSORPTION
Caco-2 Permeability : -4.99
MDCK Permeability : 0.0000766365
Pgp-inhibitor : 0.009
Pgp-substrate : 1
HIA : 0.005
F20% : 0.01
F30% : 0.959
DISTRIBUTION
PPB : 0.721377
VD : 0.971
BBB Penetration : 0.875
Fu : 0.0315408
METABOLISM
CYP 1A2 inhibitor : 0.933
CYP 1A2 substrate : 0.938
CYP 2C19 inhibitor : 0.628
CYP 2C19 substrate : 0.884
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.874
CYP 2D6 inhibitor : 0.933
CYP 2D6 substrate : 0.941
CYP 3A4 inhibitor : 0.453
CYP 3A4 substrate : 0.247
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MEDICINAL CHEMISTRY
QED : 0.409
SAscore : 2.687
Fsp : 0.19
MCE-18 : 54.08
NPscore : 0.957
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.067
H-HT : 0.119
DILI : 0.908
AMES Toxicity : 0.905
Rat Oral Acute Toxicity : 0.097
FDAMDD : 0.846
Skin Sensitization : 0.705
Carcinogencity : 0.957
Eye Corrosion : 0.003
Eye Irritation : 0.716
Respiratory Toxicity : 0.779
Bioconcentration Factor : 2.622
IGC50 : 4.696
LC50FM : 5.156
LC50DM : 6.561
NR-AR : 0.35
NR-AR-LBD: 0.508
NR-AhR : 0.99
NR-Aromatase : 0.808
NR-ER : 0.381
NR-ER-LBD : 0.852
NR-PPAR-gamma : 0.014
SR-ARE : 0.918
SR-ATAD5 : 0.834
SR-HSE : 0.883
SR-MMP : 0.899
SR-p53 : 0.968
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.059
t1/2 : 0.165
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