Canonical Smiles : C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Inchi Key : CXQWRCVTCMQVQX-LSDHHAIUSA-N
IUPAC : (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
Pubchem ID : 439533
Smiles : O=C1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 304.06
Volume : 285.403
Density : 1.065
nHA : 7
nHD : 5
nRot : 1
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 2
TPSA : 127.45
logS : -2.662
logP: 0.449
logD7.4 : -0.142
ABSORPTION
Caco-2 Permeability : -6.055
MDCK Permeability : 0.00000400216
Pgp-inhibitor : 0.005
Pgp-substrate : 0.016
HIA : 0.014
F20% : 0.892
F30% : 0.678
DISTRIBUTION
PPB : 0.854428
VD : 0.681
BBB Penetration : 0.031
Fu : 0.159097
METABOLISM
CYP 1A2 inhibitor : 0.044
CYP 1A2 substrate : 0.101
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.342
CYP 2C9 substrate : 0.868
CYP 2D6 inhibitor : 0.11
CYP 2D6 substrate : 0.264
CYP 3A4 inhibitor : 0.14
CYP 3A4 substrate : 0.249
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MEDICINAL CHEMISTRY
QED : 0.501
SAscore : 3.546
Fsp : 0.133
MCE-18 : 61.471
NPscore : 1.645
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 : 0.07
H-HT : 0.176
DILI : 0.943
AMES Toxicity : 0.544
Rat Oral Acute Toxicity : 0.24
FDAMDD : 0.423
Skin Sensitization : 0.932
Carcinogencity : 0.039
Eye Corrosion : 0.003
Eye Irritation : 0.911
Respiratory Toxicity : 0.296
Bioconcentration Factor : 0.605
IGC50 : 4.116
LC50FM : 5.581
LC50DM : 5.908
NR-AR : 0.002
NR-AR-LBD: 0.145
NR-AhR : 0.887
NR-Aromatase : 0.58
NR-ER : 0.517
NR-ER-LBD : 0.683
NR-PPAR-gamma : 0.431
SR-ARE : 0.425
SR-ATAD5 : 0.023
SR-HSE : 0.249
SR-MMP : 0.868
SR-p53 : 0.298
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.517
t1/2 : 0.85
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