Canonical Smiles : COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC(=C3OC)OC
Inchi Key : DCWZBQMWCAMEEF-UHFFFAOYSA-N
IUPAC : 6,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
Pubchem ID : 10859838
Smiles : COc1cc2c3c(cc4c(OC)cccc4c3c1OC)NC2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 309.1
Volume : 310.724
Density : 0.995
nHA : 5
nHD : 1
nRot : 3
nRing : 4
Max Ring : 15
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 0
TPSA : 56.79
logS : -6.937
logP: 4.061
logD7.4 : 3.088
ABSORPTION
Caco-2 Permeability : -4.942
MDCK Permeability : 0.0000306369
Pgp-inhibitor : 0.204
Pgp-substrate : 0.872
HIA : 0.006
F20% : 0.003
F30% : 0.015
DISTRIBUTION
PPB : 0.880437
VD : 0.749
BBB Penetration : 0.147
Fu : 0.110725
METABOLISM
CYP 1A2 inhibitor : 0.906
CYP 1A2 substrate : 0.974
CYP 2C19 inhibitor : 0.438
CYP 2C19 substrate : 0.864
CYP 2C9 inhibitor : 0.565
CYP 2C9 substrate : 0.872
CYP 2D6 inhibitor : 0.475
CYP 2D6 substrate : 0.86
CYP 3A4 inhibitor : 0.482
CYP 3A4 substrate : 0.247
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MEDICINAL CHEMISTRY
QED : 0.751
SAscore : 2.506
Fsp : 0.167
MCE-18 : 44
NPscore : 0.879
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.094
H-HT : 0.331
DILI : 0.926
AMES Toxicity : 0.814
Rat Oral Acute Toxicity : 0.223
FDAMDD : 0.381
Skin Sensitization : 0.674
Carcinogencity : 0.269
Eye Corrosion : 0.004
Eye Irritation : 0.474
Respiratory Toxicity : 0.85
Bioconcentration Factor : 2.418
IGC50 : 4.084
LC50FM : 5.134
LC50DM : 6.247
NR-AR : 0.026
NR-AR-LBD: 0.564
NR-AhR : 0.993
NR-Aromatase : 0.7
NR-ER : 0.075
NR-ER-LBD : 0.608
NR-PPAR-gamma : 0.894
SR-ARE : 0.912
SR-ATAD5 : 0.733
SR-HSE : 0.85
SR-MMP : 0.957
SR-p53 : 0.972
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.377
t1/2 : 0.363
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