Canonical Smiles : CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
Inchi Key : JHELBXAAAYUKCT-UHFFFAOYSA-N
IUPAC : 7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one
Pubchem ID : 5317700
Smiles : CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.07
Volume : 235.634
Density : 0.985
nHA : 4
nHD : 1
nRot : 2
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 0
TPSA : 67.51
logS : -2.255
logP: 1.456
logD7.4 : 1.335
ABSORPTION
Caco-2 Permeability : -4.725
MDCK Permeability : 0.0000155915
Pgp-inhibitor : 0.003
Pgp-substrate : 0.996
HIA : 0.008
F20% : 0.312
F30% : 0.071
DISTRIBUTION
PPB : 0.796186
VD : 0.902
BBB Penetration : 0.028
Fu : 0.218016
METABOLISM
CYP 1A2 inhibitor : 0.959
CYP 1A2 substrate : 0.906
CYP 2C19 inhibitor : 0.567
CYP 2C19 substrate : 0.323
CYP 2C9 inhibitor : 0.38
CYP 2C9 substrate : 0.931
CYP 2D6 inhibitor : 0.17
CYP 2D6 substrate : 0.831
CYP 3A4 inhibitor : 0.147
CYP 3A4 substrate : 0.368
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MEDICINAL CHEMISTRY
QED : 0.859
SAscore : 2.549
Fsp : 0.231
MCE-18 : 13
NPscore : 1.395
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 : 0.027
H-HT : 0.24
DILI : 0.459
AMES Toxicity : 0.21
Rat Oral Acute Toxicity : 0.077
FDAMDD : 0.636
Skin Sensitization : 0.623
Carcinogencity : 0.035
Eye Corrosion : 0.029
Eye Irritation : 0.685
Respiratory Toxicity : 0.144
Bioconcentration Factor : 0.696
IGC50 : 3.803
LC50FM : 3.788
LC50DM : 4.732
NR-AR : 0.014
NR-AR-LBD: 0.01
NR-AhR : 0.913
NR-Aromatase : 0.198
NR-ER : 0.369
NR-ER-LBD : 0.324
NR-PPAR-gamma : 0.213
SR-ARE : 0.518
SR-ATAD5 : 0.065
SR-HSE : 0.113
SR-MMP : 0.616
SR-p53 : 0.788
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.83
t1/2 : 0.808
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