Canonical Smiles : C1=Cc=C2C(=C1)C(=O)C3=Cc=Cc=C3C2=O
Inchi Key : Rzvhixyevgdqdx-Uhfffaoysa-N
IUPAC : Anthracene-9,10-Dione
Pubchem ID : 6780
Smiles : O=C1c2ccccc2C(=O)c2ccccc21
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.05
Volume : 221.52
Density : 0.939
nHA : 2
nHD : 0
nRot : 0
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 18
Flexibility : 0
Stereo Centers : 0
TPSA : 34.14
logS : -5.143
logP: 3.414
logD7.4 : 2.994
ABSORPTION
Caco-2 Permeability : -4.631
MDCK Permeability : 0.0000179903
Pgp-inhibitor : 0.954
Pgp-substrate : 0
HIA : 0.005
F20% : 0.007
F30% : 0.991
DISTRIBUTION
PPB : 0.984529
VD : 0.821
BBB Penetration : 0.145
Fu : 0.01417
METABOLISM
CYP 1A2 inhibitor : 0.962
CYP 1A2 substrate : 0.246
CYP 2C19 inhibitor : 0.555
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.568
CYP 2C9 substrate : 0.486
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.152
CYP 3A4 inhibitor : 0.199
CYP 3A4 substrate : 0.169
|
|
MEDICINAL CHEMISTRY
QED : 0.568
SAscore : 1.332
Fsp : 0
MCE-18 : 30
NPscore : 0.108
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.041
H-HT : 0.077
DILI : 0.855
AMES Toxicity : 0.734
Rat Oral Acute Toxicity : 0.134
FDAMDD : 0.375
Skin Sensitization : 0.142
Carcinogencity : 0.901
Eye Corrosion : 0.004
Eye Irritation : 0.986
Respiratory Toxicity : 0.043
Bioconcentration Factor : 2.058
IGC50 : 4.985
LC50FM : 5.448
LC50DM : 6.413
NR-AR : 0.666
NR-AR-LBD: 0.097
NR-AhR : 0.941
NR-Aromatase : 0.426
NR-ER : 0.933
NR-ER-LBD : 0.684
NR-PPAR-gamma : 0.012
SR-ARE : 0.808
SR-ATAD5 : 0.886
SR-HSE : 0.003
SR-MMP : 0.797
SR-p53 : 0.103
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.4
t1/2 : 0.088
|