Canonical Smiles : C1=Cc=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
Inchi Key : Rgckgozrhpzpfp-Uhfffaoysa-N
IUPAC : 1,2-Dihydroxyanthracene-9,10-Dione
Pubchem ID : 6293
Smiles : O=C1C=Cc2c(c(O)c3ccccc3c2O)C1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.04
Volume : 239.1
Density : 1.004
nHA : 4
nHD : 2
nRot : 0
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0
Stereo Centers : 0
TPSA : 74.6
logS : -3.918
logP: 3.114
logD7.4 : 2.346
ABSORPTION
Caco-2 Permeability : -4.949
MDCK Permeability : 0.0000151681
Pgp-inhibitor : 0.009
Pgp-substrate : 0
HIA : 0.014
F20% : 0.006
F30% : 0.81
DISTRIBUTION
PPB : 1.00704
VD : 0.31
BBB Penetration : 0.038
Fu : 0.0101962
METABOLISM
CYP 1A2 inhibitor : 0.983
CYP 1A2 substrate : 0.151
CYP 2C19 inhibitor : 0.134
CYP 2C19 substrate : 0.098
CYP 2C9 inhibitor : 0.379
CYP 2C9 substrate : 0.455
CYP 2D6 inhibitor : 0.604
CYP 2D6 substrate : 0.281
CYP 3A4 inhibitor : 0.313
CYP 3A4 substrate : 0.106
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MEDICINAL CHEMISTRY
QED : 0.545
SAscore : 2.587
Fsp : 0
MCE-18 : 34
NPscore : 1.097
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 2
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.38
DILI : 0.965
AMES Toxicity : 0.854
Rat Oral Acute Toxicity : 0.77
FDAMDD : 0.881
Skin Sensitization : 0.936
Carcinogencity : 0.819
Eye Corrosion : 0.01
Eye Irritation : 0.951
Respiratory Toxicity : 0.204
Bioconcentration Factor : 1.194
IGC50 : 5.254
LC50FM : 5.415
LC50DM : 6.469
NR-AR : 0.003
NR-AR-LBD: 0.76
NR-AhR : 0.971
NR-Aromatase : 0.783
NR-ER : 0.589
NR-ER-LBD : 0.58
NR-PPAR-gamma : 0.954
SR-ARE : 0.969
SR-ATAD5 : 0.877
SR-HSE : 0.934
SR-MMP : 0.968
SR-p53 : 0.991
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 10
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 4.879
t1/2 : 0.446
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