Canonical Smiles : Cn1C2=C(C=Cc=C2O)C(=O)C3=C1C(=C(C=C3O)Oc)Oc
Inchi Key : Uteajhnfbclzhn-Uhfffaoysa-N
IUPAC : 1,5-Dihydroxy-3,4-Dimethoxy-10-Methylacridin-9-One
Pubchem ID : 5487772
Smiles : COc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 301.1
Volume : 296.116
Density : 1.017
nHA : 6
nHD : 2
nRot : 2
nRing : 3
Max Ring : 14
nHet: 6
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 0
TPSA : 80.92
logS : -3.843
logP: 2.271
logD7.4 : 2.273
ABSORPTION
Caco-2 Permeability : -4.904
MDCK Permeability : 0.0000157218
Pgp-inhibitor : 0.005
Pgp-substrate : 0.015
HIA : 0.071
F20% : 0.005
F30% : 0.003
DISTRIBUTION
PPB : 0.921526
VD : 0.703
BBB Penetration : 0.071
Fu : 0.0748164
METABOLISM
CYP 1A2 inhibitor : 0.942
CYP 1A2 substrate : 0.96
CYP 2C19 inhibitor : 0.24
CYP 2C19 substrate : 0.476
CYP 2C9 inhibitor : 0.611
CYP 2C9 substrate : 0.884
CYP 2D6 inhibitor : 0.418
CYP 2D6 substrate : 0.675
CYP 3A4 inhibitor : 0.401
CYP 3A4 substrate : 0.222
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MEDICINAL CHEMISTRY
QED : 0.709
SAscore : 2.562
Fsp : 0.188
MCE-18 : 19
NPscore : 1.375
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.039
DILI : 0.556
AMES Toxicity : 0.779
Rat Oral Acute Toxicity : 0.443
FDAMDD : 0.847
Skin Sensitization : 0.424
Carcinogencity : 0.815
Eye Corrosion : 0.023
Eye Irritation : 0.938
Respiratory Toxicity : 0.566
Bioconcentration Factor : 1.707
IGC50 : 4.148
LC50FM : 4.961
LC50DM : 6.157
NR-AR : 0.01
NR-AR-LBD: 0.047
NR-AhR : 0.93
NR-Aromatase : 0.468
NR-ER : 0.278
NR-ER-LBD : 0.278
NR-PPAR-gamma : 0.761
SR-ARE : 0.605
SR-ATAD5 : 0.076
SR-HSE : 0.153
SR-MMP : 0.819
SR-p53 : 0.733
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.237
t1/2 : 0.493
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