Canonical Smiles : CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
Inchi Key : HYBRYAPKQCZIAE-UHFFFAOYSA-N
IUPAC : 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
Pubchem ID : 98570
Smiles : CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 369.16
Volume : 374.039
Density : 0.987
nHA : 6
nHD : 0
nRot : 2
nRing : 4
Max Ring : 21
nHet: 6
fChar : 0
nRig : 25
Flexibility : 0.08
Stereo Centers : 0
TPSA : 57.23
logS : -4.098
logP: 2.911
logD7.4 : 2.832
ABSORPTION
Caco-2 Permeability : -4.923
MDCK Permeability : 0.0000254579
Pgp-inhibitor : 0.027
Pgp-substrate : 0.169
HIA : 0.002
F20% : 0.004
F30% : 0.004
DISTRIBUTION
PPB : 0.846673
VD : 1.977
BBB Penetration : 0.994
Fu : 0.0869783
METABOLISM
CYP 1A2 inhibitor : 0.821
CYP 1A2 substrate : 0.939
CYP 2C19 inhibitor : 0.632
CYP 2C19 substrate : 0.934
CYP 2C9 inhibitor : 0.036
CYP 2C9 substrate : 0.816
CYP 2D6 inhibitor : 0.96
CYP 2D6 substrate : 0.919
CYP 3A4 inhibitor : 0.939
CYP 3A4 substrate : 0.913
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MEDICINAL CHEMISTRY
QED : 0.811
SAscore : 3.017
Fsp : 0.381
MCE-18 : 51.586
NPscore : 0.763
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.648
H-HT : 0.565
DILI : 0.898
AMES Toxicity : 0.083
Rat Oral Acute Toxicity : 0.542
FDAMDD : 0.214
Skin Sensitization : 0.183
Carcinogencity : 0.669
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.942
Bioconcentration Factor : 1.727
IGC50 : 4.332
LC50FM : 5.822
LC50DM : 6.326
NR-AR : 0.025
NR-AR-LBD: 0.077
NR-AhR : 0.899
NR-Aromatase : 0.231
NR-ER : 0.276
NR-ER-LBD : 0.27
NR-PPAR-gamma : 0.012
SR-ARE : 0.124
SR-ATAD5 : 0.413
SR-HSE : 0.023
SR-MMP : 0.246
SR-p53 : 0.831
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 : 14.498
t1/2 : 0.4
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