Canonical Smiles : CC(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4
Inchi Key : WZFZRXGNVSHCOI-UHFFFAOYSA-N
IUPAC : (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) acetate
Pubchem ID : 285345
Smiles : COC1=CC23CCCN2CCc2cc4c(cc2C3C1OC(C)=O)OCO4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 357.16
Volume : 353.459
Density : 1.01
nHA : 6
nHD : 0
nRot : 3
nRing : 5
Max Ring : 20
nHet: 6
fChar : 0
nRig : 25
Flexibility : 0.12
Stereo Centers : 3
TPSA : 57.23
logS : -3.943
logP: 2.51
logD7.4 : 2.675
ABSORPTION
Caco-2 Permeability : -4.835
MDCK Permeability : 0.0000372021
Pgp-inhibitor : 0.968
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.799
F30% : 0.1
DISTRIBUTION
PPB : 0.453079
VD : 1.865
BBB Penetration : 0.986
Fu : 0.459055
METABOLISM
CYP 1A2 inhibitor : 0.37
CYP 1A2 substrate : 0.567
CYP 2C19 inhibitor : 0.344
CYP 2C19 substrate : 0.916
CYP 2C9 inhibitor : 0.142
CYP 2C9 substrate : 0.401
CYP 2D6 inhibitor : 0.958
CYP 2D6 substrate : 0.642
CYP 3A4 inhibitor : 0.934
CYP 3A4 substrate : 0.915
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MEDICINAL CHEMISTRY
QED : 0.758
SAscore : 4.36
Fsp : 0.55
MCE-18 : 123.677
NPscore : 2.261
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.399
H-HT : 0.743
DILI : 0.1
AMES Toxicity : 0.563
Rat Oral Acute Toxicity : 0.777
FDAMDD : 0.931
Skin Sensitization : 0.07
Carcinogencity : 0.9
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.91
Bioconcentration Factor : 1.023
IGC50 : 2.392
LC50FM : 4.501
LC50DM : 4.887
NR-AR : 0.006
NR-AR-LBD: 0.049
NR-AhR : 0.871
NR-Aromatase : 0.007
NR-ER : 0.071
NR-ER-LBD : 0.364
NR-PPAR-gamma : 0.004
SR-ARE : 0.136
SR-ATAD5 : 0.532
SR-HSE : 0.395
SR-MMP : 0.221
SR-p53 : 0.884
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.474
t1/2 : 0.158
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