Canonical Smiles : C1=Cc(=C2C(=C1)Oc3=C(C2=O)C=Cc(=C3O)O)O
Inchi Key : Qvqlowqnifsvlu-Uhfffaoysa-N
IUPAC : 1,5,6-Trihydroxyxanthen-9-One
Pubchem ID : 5281652
Smiles : O=c1c2ccc(O)c(O)c2oc2cccc(O)c12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 244.04
Volume : 233.231
Density : 1.046
nHA : 5
nHD : 3
nRot : 0
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 0
TPSA : 90.9
logS : -3.46
logP: 2.342
logD7.4 : 2.065
ABSORPTION
Caco-2 Permeability : -5.003
MDCK Permeability : 0.000010016
Pgp-inhibitor : 0.003
Pgp-substrate : 0.005
HIA : 0.053
F20% : 0.061
F30% : 0.965
DISTRIBUTION
PPB : 0.958741
VD : 0.559
BBB Penetration : 0.017
Fu : 0.0951942
METABOLISM
CYP 1A2 inhibitor : 0.975
CYP 1A2 substrate : 0.308
CYP 2C19 inhibitor : 0.087
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.581
CYP 2C9 substrate : 0.787
CYP 2D6 inhibitor : 0.636
CYP 2D6 substrate : 0.255
CYP 3A4 inhibitor : 0.155
CYP 3A4 substrate : 0.087
|
|
MEDICINAL CHEMISTRY
QED : 0.416
SAscore : 2.357
Fsp : 0
MCE-18 : 17
NPscore : 1.334
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.195
DILI : 0.976
AMES Toxicity : 0.781
Rat Oral Acute Toxicity : 0.263
FDAMDD : 0.139
Skin Sensitization : 0.926
Carcinogencity : 0.839
Eye Corrosion : 0.068
Eye Irritation : 0.941
Respiratory Toxicity : 0.191
Bioconcentration Factor : 1.09
IGC50 : 4.11
LC50FM : 4.881
LC50DM : 5.228
NR-AR : 0.007
NR-AR-LBD: 0.049
NR-AhR : 0.952
NR-Aromatase : 0.878
NR-ER : 0.609
NR-ER-LBD : 0.894
NR-PPAR-gamma : 0.974
SR-ARE : 0.854
SR-ATAD5 : 0.407
SR-HSE : 0.73
SR-MMP : 0.902
SR-p53 : 0.906
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.397
t1/2 : 0.877
|