Canonical Smiles : CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
Inchi Key : GPTFURBXHJWNHR-UHFFFAOYSA-N
IUPAC : 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
Pubchem ID : 4970
Smiles : CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 353.13
Volume : 348.187
Density : 1.014
nHA : 6
nHD : 0
nRot : 0
nRing : 5
Max Ring : 24
nHet: 6
fChar : 0
nRig : 29
Flexibility : 0
Stereo Centers : 0
TPSA : 57.23
logS : -4.683
logP: 3.188
logD7.4 : 2.586
ABSORPTION
Caco-2 Permeability : -4.999
MDCK Permeability : 0.0000305121
Pgp-inhibitor : 0.011
Pgp-substrate : 0.004
HIA : 0.001
F20% : 0.006
F30% : 0.004
DISTRIBUTION
PPB : 0.928972
VD : 2.131
BBB Penetration : 0.97
Fu : 0.0474322
METABOLISM
CYP 1A2 inhibitor : 0.955
CYP 1A2 substrate : 0.258
CYP 2C19 inhibitor : 0.939
CYP 2C19 substrate : 0.847
CYP 2C9 inhibitor : 0.064
CYP 2C9 substrate : 0.778
CYP 2D6 inhibitor : 0.986
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.964
CYP 3A4 substrate : 0.771
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MEDICINAL CHEMISTRY
QED : 0.726
SAscore : 3.189
Fsp : 0.35
MCE-18 : 61.111
NPscore : 0.793
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.523
H-HT : 0.284
DILI : 0.889
AMES Toxicity : 0.25
Rat Oral Acute Toxicity : 0.21
FDAMDD : 0.225
Skin Sensitization : 0.181
Carcinogencity : 0.875
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.625
Bioconcentration Factor : 1.486
IGC50 : 4.589
LC50FM : 5.657
LC50DM : 5.836
NR-AR : 0.073
NR-AR-LBD: 0.036
NR-AhR : 0.935
NR-Aromatase : 0.06
NR-ER : 0.483
NR-ER-LBD : 0.309
NR-PPAR-gamma : 0.006
SR-ARE : 0.139
SR-ATAD5 : 0.647
SR-HSE : 0.043
SR-MMP : 0.451
SR-p53 : 0.886
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.684
t1/2 : 0.229
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