Canonical Smiles : Cc1=Cc2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
Inchi Key : Rhmxxjgyxnzapx-Uhfffaoysa-N
IUPAC : 1,3,8-Trihydroxy-6-Methylanthracene-9,10-Dione
Pubchem ID : 3220
Smiles : Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.05
Volume : 265.186
Density : 1.018
nHA : 5
nHD : 3
nRot : 0
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0
Stereo Centers : 0
TPSA : 94.83
logS : -5.594
logP: 3.856
logD7.4 : 2.845
ABSORPTION
Caco-2 Permeability : -5.149
MDCK Permeability : 0.0000110106
Pgp-inhibitor : 0.014
Pgp-substrate : 0.006
HIA : 0.016
F20% : 0.82
F30% : 0.999
DISTRIBUTION
PPB : 0.992949
VD : 0.482
BBB Penetration : 0.056
Fu : 0.0164039
METABOLISM
CYP 1A2 inhibitor : 0.95
CYP 1A2 substrate : 0.338
CYP 2C19 inhibitor : 0.103
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.575
CYP 2C9 substrate : 0.479
CYP 2D6 inhibitor : 0.378
CYP 2D6 substrate : 0.184
CYP 3A4 inhibitor : 0.651
CYP 3A4 substrate : 0.114
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MEDICINAL CHEMISTRY
QED : 0.579
SAscore : 2.409
Fsp : 0.067
MCE-18 : 38
NPscore : 1.194
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.046
DILI : 0.935
AMES Toxicity : 0.823
Rat Oral Acute Toxicity : 0.096
FDAMDD : 0.916
Skin Sensitization : 0.678
Carcinogencity : 0.301
Eye Corrosion : 0.005
Eye Irritation : 0.961
Respiratory Toxicity : 0.076
Bioconcentration Factor : 1.566
IGC50 : 5.391
LC50FM : 4.452
LC50DM : 6.716
NR-AR : 0.057
NR-AR-LBD: 0.352
NR-AhR : 0.977
NR-Aromatase : 0.241
NR-ER : 0.962
NR-ER-LBD : 0.978
NR-PPAR-gamma : 0.919
SR-ARE : 0.928
SR-ATAD5 : 0.699
SR-HSE : 0.267
SR-MMP : 0.989
SR-p53 : 0.84
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.245
t1/2 : 0.385
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