Canonical Smiles : Cc1=Cc2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3Oc)O
Inchi Key : Uunpiwcqmvninr-Uhfffaoysa-N
IUPAC : 1,6-Dihydroxy-8-Methoxy-3-Methylanthracene-9,10-Dione
Pubchem ID : 160717
Smiles : COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.07
Volume : 282.482
Density : 1.006
nHA : 5
nHD : 2
nRot : 1
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 83.83
logS : -5.353
logP: 3.517
logD7.4 : 2.841
ABSORPTION
Caco-2 Permeability : -5.004
MDCK Permeability : 0.0000152282
Pgp-inhibitor : 0.022
Pgp-substrate : 0.008
HIA : 0.028
F20% : 0.07
F30% : 0.993
DISTRIBUTION
PPB : 0.972577
VD : 0.49
BBB Penetration : 0.064
Fu : 0.0189593
METABOLISM
CYP 1A2 inhibitor : 0.951
CYP 1A2 substrate : 0.847
CYP 2C19 inhibitor : 0.145
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.565
CYP 2C9 substrate : 0.65
CYP 2D6 inhibitor : 0.393
CYP 2D6 substrate : 0.271
CYP 3A4 inhibitor : 0.684
CYP 3A4 substrate : 0.16
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MEDICINAL CHEMISTRY
QED : 0.715
SAscore : 2.357
Fsp : 0.125
MCE-18 : 38
NPscore : 1.426
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 : 0.032
H-HT : 0.052
DILI : 0.915
AMES Toxicity : 0.814
Rat Oral Acute Toxicity : 0.189
FDAMDD : 0.925
Skin Sensitization : 0.208
Carcinogencity : 0.263
Eye Corrosion : 0.004
Eye Irritation : 0.961
Respiratory Toxicity : 0.104
Bioconcentration Factor : 1.728
IGC50 : 5.406
LC50FM : 4.883
LC50DM : 6.869
NR-AR : 0.02
NR-AR-LBD: 0.225
NR-AhR : 0.976
NR-Aromatase : 0.282
NR-ER : 0.933
NR-ER-LBD : 0.948
NR-PPAR-gamma : 0.822
SR-ARE : 0.925
SR-ATAD5 : 0.814
SR-HSE : 0.039
SR-MMP : 0.979
SR-p53 : 0.866
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.931
t1/2 : 0.315
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