Canonical Smiles : CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4
Inchi Key : LCXREBMNASQAOC-UHFFFAOYSA-N
IUPAC : 24-methyl-5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene
Pubchem ID : 20055073
Smiles : CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 334.11
Volume : 329.522
Density : 1.014
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
logP: 5.025
logD7.4 : 3.132
ABSORPTION
Caco-2 Permeability : -5.64
MDCK Permeability : 0.0000364247
Pgp-inhibitor : 0.013
Pgp-substrate : 0.999
HIA : 0.002
F20% : 0.006
F30% : 0.032
DISTRIBUTION
PPB : 0.96937
VD : 2.113
BBB Penetration : 0.611
Fu : 0.0177883
METABOLISM
CYP 1A2 inhibitor : 0.855
CYP 1A2 substrate : 0.265
CYP 2C19 inhibitor : 0.151
CYP 2C19 substrate : 0.353
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.706
CYP 2D6 inhibitor : 0.969
CYP 2D6 substrate : 0.915
CYP 3A4 inhibitor : 0.667
CYP 3A4 substrate : 0.174
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MEDICINAL CHEMISTRY
QED : 0.592
SAscore : 3.071
Fsp : 0.25
MCE-18 : 67.28
NPscore : 1.188
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 : 0.076
H-HT : 0.105
DILI : 0.867
AMES Toxicity : 0.628
Rat Oral Acute Toxicity : 0.093
FDAMDD : 0.936
Skin Sensitization : 0.857
Carcinogencity : 0.957
Eye Corrosion : 0.003
Eye Irritation : 0.048
Respiratory Toxicity : 0.88
Bioconcentration Factor : 3.017
IGC50 : 4.83
LC50FM : 5.487
LC50DM : 6.46
NR-AR : 0.224
NR-AR-LBD: 0.091
NR-AhR : 0.986
NR-Aromatase : 0.504
NR-ER : 0.564
NR-ER-LBD : 0.794
NR-PPAR-gamma : 0.001
SR-ARE : 0.933
SR-ATAD5 : 0.934
SR-HSE : 0.742
SR-MMP : 0.921
SR-p53 : 0.968
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 : 16.274
t1/2 : 0.246
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