Canonical Smiles : CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO
Inchi Key : GRGPQNRHXNRJFL-UHFFFAOYSA-N
IUPAC : 1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dione
Pubchem ID : 149138
Smiles : Cc1cccc2c1ccc1c(O)c(C(C)C=O)c(O)c(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 296.1
Volume : 308.284
Density : 0.96
nHA : 4
nHD : 3
nRot : 2
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 1
TPSA : 77.76
logS : -3.492
logP: 3.708
logD7.4 : 2.154
ABSORPTION
Caco-2 Permeability : -4.999
MDCK Permeability : 0.0000173477
Pgp-inhibitor : 0.007
Pgp-substrate : 0.002
HIA : 0.08
F20% : 0.072
F30% : 0.952
DISTRIBUTION
PPB : 0.969891
VD : 0.508
BBB Penetration : 0.008
Fu : 0.021852
METABOLISM
CYP 1A2 inhibitor : 0.919
CYP 1A2 substrate : 0.901
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.174
CYP 2C9 inhibitor : 0.481
CYP 2C9 substrate : 0.651
CYP 2D6 inhibitor : 0.57
CYP 2D6 substrate : 0.264
CYP 3A4 inhibitor : 0.141
CYP 3A4 substrate : 0.139
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MEDICINAL CHEMISTRY
QED : 0.291
SAscore : 3.282
Fsp : 0.167
MCE-18 : 38
NPscore : 0.894
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.037
DILI : 0.957
AMES Toxicity : 0.772
Rat Oral Acute Toxicity : 0.121
FDAMDD : 0.832
Skin Sensitization : 0.951
Carcinogencity : 0.706
Eye Corrosion : 0.004
Eye Irritation : 0.925
Respiratory Toxicity : 0.866
Bioconcentration Factor : 1.027
IGC50 : 4.176
LC50FM : 5.01
LC50DM : 6.214
NR-AR : 0.006
NR-AR-LBD: 0.889
NR-AhR : 0.985
NR-Aromatase : 0.872
NR-ER : 0.572
NR-ER-LBD : 0.661
NR-PPAR-gamma : 0.982
SR-ARE : 0.934
SR-ATAD5 : 0.838
SR-HSE : 0.949
SR-MMP : 0.962
SR-p53 : 0.981
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 14
Non Biodegradable Rule : 1
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 5
EXCRETION
CL : 5.77
t1/2 : 0.608
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