Canonical Smiles : COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O
Inchi Key : GLYPKDKODVRYGP-UHFFFAOYSA-O
IUPAC : 17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol
Pubchem ID : 72704
Smiles : COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 322.11
Volume : 320.782
Density : 1.004
nHA : 5
nHD : 1
nRot : 1
nRing : 5
Max Ring : 21
nHet: 5
fChar : 1
nRig : 25
Flexibility : 0.04
Stereo Centers : 0
TPSA : 51.8
logS : -5.986
logP: 3.825
logD7.4 : 3.12
ABSORPTION
Caco-2 Permeability : -5.087
MDCK Permeability : 0.0000232662
Pgp-inhibitor : 0.009
Pgp-substrate : 0.999
HIA : 0.004
F20% : 0.077
F30% : 0.225
DISTRIBUTION
PPB : 0.957484
VD : 0.924
BBB Penetration : 0.614
Fu : 0.0284178
METABOLISM
CYP 1A2 inhibitor : 0.867
CYP 1A2 substrate : 0.762
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.534
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.494
CYP 2D6 inhibitor : 0.931
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.238
CYP 3A4 substrate : 0.246
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MEDICINAL CHEMISTRY
QED : 0.7
SAscore : 2.852
Fsp : 0.211
MCE-18 : 56.522
NPscore : 1.454
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.072
H-HT : 0.068
DILI : 0.467
AMES Toxicity : 0.394
Rat Oral Acute Toxicity : 0.131
FDAMDD : 0.873
Skin Sensitization : 0.935
Carcinogencity : 0.923
Eye Corrosion : 0.003
Eye Irritation : 0.069
Respiratory Toxicity : 0.913
Bioconcentration Factor : 2.661
IGC50 : 4.618
LC50FM : 5.235
LC50DM : 6.529
NR-AR : 0.379
NR-AR-LBD: 0.156
NR-AhR : 0.98
NR-Aromatase : 0.814
NR-ER : 0.485
NR-ER-LBD : 0.762
NR-PPAR-gamma : 0.12
SR-ARE : 0.932
SR-ATAD5 : 0.836
SR-HSE : 0.89
SR-MMP : 0.934
SR-p53 : 0.941
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.576
t1/2 : 0.292
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