Canonical Smiles : C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O
Inchi Key : BZYKNVLTMWYEFA-ZJKJAXBQSA-N
IUPAC : (4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
Pubchem ID : 184358
Smiles : O=C(c1ccc(O)cc1)c1c(O)cc(O)c(C2OC(CO)C(O)C(O)C2O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 408.11
Volume : 380.958
Density : 1.071
nHA : 10
nHD : 8
nRot : 4
nRing : 3
Max Ring : 6
nHet: 10
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 5
TPSA : 188.14
logS : -2.777
logP: -0.22
logD7.4 : 0.083
ABSORPTION
Caco-2 Permeability : -6.297
MDCK Permeability : 0.00000507534
Pgp-inhibitor : 0.003
Pgp-substrate : 0.068
HIA : 0.908
F20% : 0.958
F30% : 1
DISTRIBUTION
PPB : 0.952067
VD : 0.802
BBB Penetration : 0.092
Fu : 0.0776291
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.027
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.357
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.153
CYP 3A4 inhibitor : 0.044
CYP 3A4 substrate : 0.025
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MEDICINAL CHEMISTRY
QED : 0.299
SAscore : 3.852
Fsp : 0.316
MCE-18 : 74.8
NPscore : 1.786
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.08
DILI : 0.971
AMES Toxicity : 0.776
Rat Oral Acute Toxicity : 0.084
FDAMDD : 0.01
Skin Sensitization : 0.23
Carcinogencity : 0.065
Eye Corrosion : 0.003
Eye Irritation : 0.027
Respiratory Toxicity : 0.025
Bioconcentration Factor : 0.725
IGC50 : 4.065
LC50FM : 4.855
LC50DM : 5.77
NR-AR : 0.013
NR-AR-LBD: 0.455
NR-AhR : 0.839
NR-Aromatase : 0.799
NR-ER : 0.387
NR-ER-LBD : 0.759
NR-PPAR-gamma : 0.85
SR-ARE : 0.382
SR-ATAD5 : 0.185
SR-HSE : 0.772
SR-MMP : 0.923
SR-p53 : 0.646
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.009
t1/2 : 0.551
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