Canonical Smiles : COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O
Inchi Key : IQIGECASJMDDMD-UHFFFAOYSA-N
IUPAC : 1,5-dihydroxy-3-methoxyxanthen-9-one
Pubchem ID : 5281651
Smiles : COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 258.05
Volume : 250.527
Density : 1.03
nHA : 5
nHD : 2
nRot : 1
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 0
TPSA : 79.9
logS : -3.447
logP: 3.053
logD7.4 : 2.663
ABSORPTION
Caco-2 Permeability : -4.918
MDCK Permeability : 0.00001389
Pgp-inhibitor : 0.005
Pgp-substrate : 0.082
HIA : 0.011
F20% : 0.004
F30% : 0.821
DISTRIBUTION
PPB : 0.920265
VD : 0.779
BBB Penetration : 0.021
Fu : 0.0971721
METABOLISM
CYP 1A2 inhibitor : 0.983
CYP 1A2 substrate : 0.907
CYP 2C19 inhibitor : 0.412
CYP 2C19 substrate : 0.086
CYP 2C9 inhibitor : 0.656
CYP 2C9 substrate : 0.927
CYP 2D6 inhibitor : 0.72
CYP 2D6 substrate : 0.774
CYP 3A4 inhibitor : 0.422
CYP 3A4 substrate : 0.122
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MEDICINAL CHEMISTRY
QED : 0.655
SAscore : 2.269
Fsp : 0.071
MCE-18 : 17
NPscore : 1.285
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 : 0.006
H-HT : 0.248
DILI : 0.97
AMES Toxicity : 0.754
Rat Oral Acute Toxicity : 0.142
FDAMDD : 0.634
Skin Sensitization : 0.832
Carcinogencity : 0.489
Eye Corrosion : 0.229
Eye Irritation : 0.953
Respiratory Toxicity : 0.435
Bioconcentration Factor : 1.145
IGC50 : 4.235
LC50FM : 4.967
LC50DM : 5.254
NR-AR : 0.015
NR-AR-LBD: 0.024
NR-AhR : 0.951
NR-Aromatase : 0.821
NR-ER : 0.445
NR-ER-LBD : 0.842
NR-PPAR-gamma : 0.951
SR-ARE : 0.865
SR-ATAD5 : 0.644
SR-HSE : 0.343
SR-MMP : 0.871
SR-p53 : 0.905
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.002
t1/2 : 0.704
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