Canonical Smiles : Coc1=Cc2=C(C=C1)C3=C(C=[N+]4Cccc4=C3)C5=Cc(=C(C=C52)Oc)Oc.[Cl-]
Inchi Key : Vqthxllrzwpils-Uhfffaoysa-M
IUPAC : 3,6,7-Trimethoxy-12,13-Dihydro-11H-Phenanthro[9,10-F]Indolizin-10-Ium;Chloride
Pubchem ID : 12042486
Smiles : COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c[n+]3c(cc21)CCC3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.16
Volume : 378.539
Density : 0.951
nHA : 4
nHD : 0
nRot : 3
nRing : 5
Max Ring : 21
nHet: 4
fChar : 1
nRig : 25
Flexibility : 0.12
Stereo Centers : 0
TPSA : 31.57
logS : -7.832
logP: 5.497
logD7.4 : 3.5
ABSORPTION
Caco-2 Permeability : -5.036
MDCK Permeability : 0.0000440466
Pgp-inhibitor : 0.304
Pgp-substrate : 1
HIA : 0.007
F20% : 0.981
F30% : 0.932
DISTRIBUTION
PPB : 0.672628
VD : 1.273
BBB Penetration : 0.779
Fu : 0.0618206
METABOLISM
CYP 1A2 inhibitor : 0.689
CYP 1A2 substrate : 0.977
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.909
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.836
CYP 2D6 inhibitor : 0.924
CYP 2D6 substrate : 0.934
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.251
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MEDICINAL CHEMISTRY
QED : 0.401
SAscore : 2.777
Fsp : 0.261
MCE-18 : 57.379
NPscore : 0.703
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.36
H-HT : 0.135
DILI : 0.956
AMES Toxicity : 0.834
Rat Oral Acute Toxicity : 0.495
FDAMDD : 0.905
Skin Sensitization : 0.95
Carcinogencity : 0.271
Eye Corrosion : 0.003
Eye Irritation : 0.297
Respiratory Toxicity : 0.917
Bioconcentration Factor : 2.119
IGC50 : 5.147
LC50FM : 5.937
LC50DM : 6.707
NR-AR : 0.088
NR-AR-LBD: 0.198
NR-AhR : 0.991
NR-Aromatase : 0.85
NR-ER : 0.134
NR-ER-LBD : 0.67
NR-PPAR-gamma : 0.01
SR-ARE : 0.935
SR-ATAD5 : 0.723
SR-HSE : 0.924
SR-MMP : 0.909
SR-p53 : 0.952
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.207
t1/2 : 0.189
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