Canonical Smiles : C1C(C(Oc2=Cc(=Cc(=C21)O)O)C3=Cc=C(C=C3)O)Oc4C(C(C(C(O4)Co)O)O)O
Inchi Key : Xwmnerhjdtuvjn-Ofcvnscpsa-N
IUPAC : (2R,5S)-2-[[5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3,4-Dihydro-2H-Chromen-3-Yl]Oxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Pubchem ID : 44257058
Smiles : OCC1OC(OC2Cc3c(O)cc(O)cc3OC2c2ccc(O)cc2)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 436.14
Volume : 409.63
Density : 1.065
nHA : 10
nHD : 7
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 7
TPSA : 169.3
logS : -3.076
logP: -0.456
logD7.4 : 0.902
ABSORPTION
Caco-2 Permeability : -6.398
MDCK Permeability : 0.0000143533
Pgp-inhibitor : 0.002
Pgp-substrate : 0.05
HIA : 0.905
F20% : 0.835
F30% : 0.999
DISTRIBUTION
PPB : 0.795648
VD : 0.704
BBB Penetration : 0.257
Fu : 0.244465
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.043
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.088
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.858
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.259
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.098
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MEDICINAL CHEMISTRY
QED : 0.337
SAscore : 4.184
Fsp : 0.429
MCE-18 : 88.333
NPscore : 2.326
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.081
DILI : 0.101
AMES Toxicity : 0.383
Rat Oral Acute Toxicity : 0.268
FDAMDD : 0.009
Skin Sensitization : 0.284
Carcinogencity : 0.143
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.025
Bioconcentration Factor : 0.664
IGC50 : 4.079
LC50FM : 4.011
LC50DM : 5.061
NR-AR : 0.02
NR-AR-LBD: 0.298
NR-AhR : 0.758
NR-Aromatase : 0.869
NR-ER : 0.301
NR-ER-LBD : 0.432
NR-PPAR-gamma : 0.229
SR-ARE : 0.138
SR-ATAD5 : 0.385
SR-HSE : 0.74
SR-MMP : 0.656
SR-p53 : 0.651
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.699
t1/2 : 0.523
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