Canonical Smiles : CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Inchi Key : LQGUBLBATBMXHT-UHFFFAOYSA-N
IUPAC : 1,8-dihydroxy-3-methylanthracene-9,10-dione
Pubchem ID : 10208
Smiles : CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 254.06
Volume : 256.396
Density : 0.991
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 : -5.85
logP: 4.158
logD7.4 : 2.989
ABSORPTION
Caco-2 Permeability : -4.936
MDCK Permeability : 0.0000139504
Pgp-inhibitor : 0.034
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.064
F30% : 0.998
DISTRIBUTION
PPB : 0.996354
VD : 0.457
BBB Penetration : 0.135
Fu : 0.00833013
METABOLISM
CYP 1A2 inhibitor : 0.954
CYP 1A2 substrate : 0.411
CYP 2C19 inhibitor : 0.279
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.636
CYP 2C9 substrate : 0.402
CYP 2D6 inhibitor : 0.537
CYP 2D6 substrate : 0.228
CYP 3A4 inhibitor : 0.599
CYP 3A4 substrate : 0.138
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MEDICINAL CHEMISTRY
QED : 0.644
SAscore : 2.189
Fsp : 0.067
MCE-18 : 36
NPscore : 1.035
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.046
DILI : 0.942
AMES Toxicity : 0.886
Rat Oral Acute Toxicity : 0.23
FDAMDD : 0.807
Skin Sensitization : 0.517
Carcinogencity : 0.908
Eye Corrosion : 0.006
Eye Irritation : 0.98
Respiratory Toxicity : 0.072
Bioconcentration Factor : 1.783
IGC50 : 5.438
LC50FM : 4.725
LC50DM : 6.852
NR-AR : 0.031
NR-AR-LBD: 0.197
NR-AhR : 0.962
NR-Aromatase : 0.206
NR-ER : 0.878
NR-ER-LBD : 0.877
NR-PPAR-gamma : 0.949
SR-ARE : 0.927
SR-ATAD5 : 0.723
SR-HSE : 0.024
SR-MMP : 0.972
SR-p53 : 0.684
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 : 2
EXCRETION
CL : 6.205
t1/2 : 0.137
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