Canonical Smiles : C1C[N+]2=C(C=C3C=Cc4=C(C3=C2)Oco4)C5=Cc6=C(C=C51)Oco6
Inchi Key : Xyhobcmedlzump-Uhfffaoysa-N
IUPAC : 5,7,17,19-Tetraoxa-13-Azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]Tetracosa-1(13),2,4(8),9,14,16(20),21,23-Octaene
Pubchem ID : 72322
Smiles : c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 320.09
Volume : 312.226
Density : 1.025
nHA : 5
nHD : 0
nRot : 0
nRing : 6
Max Ring : 24
nHet: 5
fChar : 1
nRig : 29
Flexibility : 0
Stereo Centers : 0
TPSA : 40.8
logS : -7.21
logP: 4.687
logD7.4 : 3.242
ABSORPTION
Caco-2 Permeability : -5.262
MDCK Permeability : 0.0000296858
Pgp-inhibitor : 0.01
Pgp-substrate : 1
HIA : 0.002
F20% : 0.005
F30% : 0.032
DISTRIBUTION
PPB : 0.965772
VD : 1.661
BBB Penetration : 0.692
Fu : 0.0191533
METABOLISM
CYP 1A2 inhibitor : 0.965
CYP 1A2 substrate : 0.169
CYP 2C19 inhibitor : 0.244
CYP 2C19 substrate : 0.33
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.796
CYP 2D6 inhibitor : 0.987
CYP 2D6 substrate : 0.932
CYP 3A4 inhibitor : 0.851
CYP 3A4 substrate : 0.166
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MEDICINAL CHEMISTRY
QED : 0.597
SAscore : 3.016
Fsp : 0.211
MCE-18 : 65.739
NPscore : 1.436
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 : 0.132
H-HT : 0.057
DILI : 0.533
AMES Toxicity : 0.642
Rat Oral Acute Toxicity : 0.095
FDAMDD : 0.899
Skin Sensitization : 0.918
Carcinogencity : 0.957
Eye Corrosion : 0.003
Eye Irritation : 0.047
Respiratory Toxicity : 0.884
Bioconcentration Factor : 2.926
IGC50 : 4.49
LC50FM : 5.325
LC50DM : 6.4
NR-AR : 0.212
NR-AR-LBD: 0.127
NR-AhR : 0.986
NR-Aromatase : 0.241
NR-ER : 0.556
NR-ER-LBD : 0.757
NR-PPAR-gamma : 0.001
SR-ARE : 0.939
SR-ATAD5 : 0.868
SR-HSE : 0.788
SR-MMP : 0.883
SR-p53 : 0.947
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.587
t1/2 : 0.167
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