Canonical Smiles : C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O
Inchi Key : JFJWMFPFMLRLMI-UHFFFAOYSA-N
IUPAC : 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid
Pubchem ID : 9838995
Smiles : C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.02
Volume : 259.601
Density : 1.125
nHA : 8
nHD : 6
nRot : 0
nRing : 3
Max Ring : 13
nHet: 8
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 0
TPSA : 151.59
logS : -4.283
logP: 1.043
logD7.4 : 0.331
ABSORPTION
Caco-2 Permeability : -5.481
MDCK Permeability : 0.0000180132
Pgp-inhibitor : 0
Pgp-substrate : 0.036
HIA : 0.026
F20% : 0.011
F30% : 0.591
DISTRIBUTION
PPB : 0.86397
VD : 0.736
BBB Penetration : 0.007
Fu : 0.156488
METABOLISM
CYP 1A2 inhibitor : 0.096
CYP 1A2 substrate : 0.059
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.035
CYP 2C9 inhibitor : 0.167
CYP 2C9 substrate : 0.025
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.066
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.008
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MEDICINAL CHEMISTRY
QED : 0.353
SAscore : 3.73
Fsp : 0
MCE-18 : 20
NPscore : 1.076
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 : 0.001
H-HT : 0.101
DILI : 0.995
AMES Toxicity : 0.229
Rat Oral Acute Toxicity : 0.111
FDAMDD : 0.055
Skin Sensitization : 0.562
Carcinogencity : 0.241
Eye Corrosion : 0.003
Eye Irritation : 0.128
Respiratory Toxicity : 0.396
Bioconcentration Factor : -0.316
IGC50 : 3.126
LC50FM : 3.97
LC50DM : 4.965
NR-AR : 0.002
NR-AR-LBD: 0.038
NR-AhR : 0.953
NR-Aromatase : 0.005
NR-ER : 0.174
NR-ER-LBD : 0.079
NR-PPAR-gamma : 0.013
SR-ARE : 0.733
SR-ATAD5 : 0.003
SR-HSE : 0.009
SR-MMP : 0.912
SR-p53 : 0.077
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.231
t1/2 : 0.804
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