Canonical Smiles : CC1(CC2=C(CC1O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)O
Inchi Key : IPVKWDJQQALEDL-HWPZZCPQSA-N
IUPAC : (2R,3S)-2,3,5,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
Pubchem ID : 135565267
Smiles : CC1(CC2=C(CC1O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 320.09
Volume : 305.336
Density : 1.048
nHA : 7
nHD : 5
nRot : 1
nRing : 3
Max Ring : 14
nHet: 7
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 1
TPSA : 127.45
logS : -2.431
logP: 2.046
logD7.4 : 0.941
ABSORPTION
Caco-2 Permeability : -5.506
MDCK Permeability : 0.00000618424
Pgp-inhibitor : 0.027
Pgp-substrate : 0.983
HIA : 0.308
F20% : 0.515
F30% : 0.085
DISTRIBUTION
PPB : 0.94814
VD : 0.569
BBB Penetration : 0.008
Fu : 0.103383
METABOLISM
CYP 1A2 inhibitor : 0.295
CYP 1A2 substrate : 0.918
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.077
CYP 2C9 inhibitor : 0.124
CYP 2C9 substrate : 0.637
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.197
CYP 3A4 inhibitor : 0.078
CYP 3A4 substrate : 0.17
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MEDICINAL CHEMISTRY
QED : 0.498
SAscore : 3.7
Fsp : 0.312
MCE-18 : 72.286
NPscore : 1.837
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.198
DILI : 0.869
AMES Toxicity : 0.568
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.016
Skin Sensitization : 0.894
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.534
Respiratory Toxicity : 0.151
Bioconcentration Factor : 0.548
IGC50 : 3.628
LC50FM : 2.842
LC50DM : 5.282
NR-AR : 0.002
NR-AR-LBD: 0.043
NR-AhR : 0.571
NR-Aromatase : 0.46
NR-ER : 0.776
NR-ER-LBD : 0.652
NR-PPAR-gamma : 0.485
SR-ARE : 0.768
SR-ATAD5 : 0.288
SR-HSE : 0.057
SR-MMP : 0.947
SR-p53 : 0.939
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 11
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.266
t1/2 : 0.934
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