Canonical Smiles : C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O
Inchi Key : NGFXXUPZBREFSL-DEOSSOPVSA-N
IUPAC : 8-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Pubchem ID : 90472563
Smiles : C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 540.11
Volume : 524.453
Density : 1.03
nHA : 10
nHD : 6
nRot : 3
nRing : 6
Max Ring : 10
nHet: 10
fChar : 0
nRig : 36
Flexibility : 0.083
Stereo Centers : 1
TPSA : 177.89
logS : -5.648
logP: 5.583
logD7.4 : 2.901
ABSORPTION
Caco-2 Permeability : -5.222
MDCK Permeability : 0.00000593737
Pgp-inhibitor : 0.018
Pgp-substrate : 0.001
HIA : 0.308
F20% : 0.953
F30% : 1
DISTRIBUTION
PPB : 0.991383
VD : 0.318
BBB Penetration : 0.001
Fu : 0.0191759
METABOLISM
CYP 1A2 inhibitor : 0.618
CYP 1A2 substrate : 0.089
CYP 2C19 inhibitor : 0.753
CYP 2C19 substrate : 0.039
CYP 2C9 inhibitor : 0.791
CYP 2C9 substrate : 0.926
CYP 2D6 inhibitor : 0.066
CYP 2D6 substrate : 0.236
CYP 3A4 inhibitor : 0.226
CYP 3A4 substrate : 0.085
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MEDICINAL CHEMISTRY
QED : 0.181
SAscore : 3.574
Fsp : 0.067
MCE-18 : 112.5
NPscore : 1.394
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.069
H-HT : 0.167
DILI : 0.99
AMES Toxicity : 0.702
Rat Oral Acute Toxicity : 0.779
FDAMDD : 0.158
Skin Sensitization : 0.88
Carcinogencity : 0.17
Eye Corrosion : 0.003
Eye Irritation : 0.896
Respiratory Toxicity : 0.045
Bioconcentration Factor : 0.736
IGC50 : 5.165
LC50FM : 6.162
LC50DM : 6.502
NR-AR : 0.004
NR-AR-LBD: 0.31
NR-AhR : 0.975
NR-Aromatase : 0.895
NR-ER : 0.888
NR-ER-LBD : 0.997
NR-PPAR-gamma : 0.866
SR-ARE : 0.887
SR-ATAD5 : 0.354
SR-HSE : 0.614
SR-MMP : 0.973
SR-p53 : 0.861
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.252
t1/2 : 0.311
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