Canonical Smiles : C1=C(C=C2C(=C1O)C(=O)C3=Cc(=C(C=C3O2)O)O)O
Inchi Key : Zhtqcpcdxkmmlu-Uhfffaoysa-N
IUPAC : 1,3,6,7-Tetrahydroxyxanthen-9-One
Pubchem ID : 5281656
Smiles : O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.03
Volume : 242.021
Density : 1.074
nHA : 6
nHD : 4
nRot : 0
nRing : 3
Max Ring : 14
nHet: 6
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 0
TPSA : 111.13
logS : -3.498
logP: 1.878
logD7.4 : 1.937
ABSORPTION
Caco-2 Permeability : -5.082
MDCK Permeability : 0.00000592808
Pgp-inhibitor : 0.003
Pgp-substrate : 0.087
HIA : 0.169
F20% : 0.929
F30% : 0.999
DISTRIBUTION
PPB : 0.913966
VD : 0.658
BBB Penetration : 0.014
Fu : 0.115759
METABOLISM
CYP 1A2 inhibitor : 0.977
CYP 1A2 substrate : 0.221
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.501
CYP 2C9 substrate : 0.834
CYP 2D6 inhibitor : 0.479
CYP 2D6 substrate : 0.3
CYP 3A4 inhibitor : 0.277
CYP 3A4 substrate : 0.058
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MEDICINAL CHEMISTRY
QED : 0.362
SAscore : 2.471
Fsp : 0
MCE-18 : 18
NPscore : 1.496
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 : 0.02
H-HT : 0.074
DILI : 0.957
AMES Toxicity : 0.538
Rat Oral Acute Toxicity : 0.044
FDAMDD : 0.911
Skin Sensitization : 0.951
Carcinogencity : 0.033
Eye Corrosion : 0.094
Eye Irritation : 0.951
Respiratory Toxicity : 0.138
Bioconcentration Factor : 1.044
IGC50 : 4.243
LC50FM : 5.002
LC50DM : 5.226
NR-AR : 0.012
NR-AR-LBD: 0.188
NR-AhR : 0.977
NR-Aromatase : 0.696
NR-ER : 0.932
NR-ER-LBD : 0.994
NR-PPAR-gamma : 0.871
SR-ARE : 0.849
SR-ATAD5 : 0.33
SR-HSE : 0.905
SR-MMP : 0.969
SR-p53 : 0.936
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 9.473
t1/2 : 0.908
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