Canonical Smiles : C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
Inchi Key : KDXFPEKLLFWHMN-UHFFFAOYSA-N
IUPAC : 1,7-dihydroxyxanthen-9-one
Pubchem ID : 5281631
Smiles : C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 228.04
Volume : 224.441
Density : 1.016
nHA : 4
nHD : 2
nRot : 0
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 0
TPSA : 70.67
logS : -3.417
logP: 2.803
logD7.4 : 2.591
ABSORPTION
Caco-2 Permeability : -4.804
MDCK Permeability : 0.0000111139
Pgp-inhibitor : 0.003
Pgp-substrate : 0.301
HIA : 0.014
F20% : 0.484
F30% : 0.996
DISTRIBUTION
PPB : 0.948851
VD : 0.55
BBB Penetration : 0.028
Fu : 0.087148
METABOLISM
CYP 1A2 inhibitor : 0.987
CYP 1A2 substrate : 0.427
CYP 2C19 inhibitor : 0.497
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.551
CYP 2C9 substrate : 0.944
CYP 2D6 inhibitor : 0.814
CYP 2D6 substrate : 0.836
CYP 3A4 inhibitor : 0.59
CYP 3A4 substrate : 0.158
|
|
MEDICINAL CHEMISTRY
QED : 0.579
SAscore : 2.149
Fsp : 0
MCE-18 : 16
NPscore : 1.126
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.111
DILI : 0.921
AMES Toxicity : 0.744
Rat Oral Acute Toxicity : 0.135
FDAMDD : 0.412
Skin Sensitization : 0.933
Carcinogencity : 0.819
Eye Corrosion : 0.311
Eye Irritation : 0.986
Respiratory Toxicity : 0.192
Bioconcentration Factor : 1.237
IGC50 : 4.653
LC50FM : 5.058
LC50DM : 5.25
NR-AR : 0.01
NR-AR-LBD: 0.054
NR-AhR : 0.961
NR-Aromatase : 0.483
NR-ER : 0.896
NR-ER-LBD : 0.959
NR-PPAR-gamma : 0.92
SR-ARE : 0.91
SR-ATAD5 : 0.535
SR-HSE : 0.84
SR-MMP : 0.932
SR-p53 : 0.909
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.408
t1/2 : 0.774
|