Canonical Smiles : C1=Cc=C(C=C1)C2=C(C(=O)C3=Cc=Cc=C3O2)Oc4C(C(C(C(O4)Co)O)O)O
Inchi Key : Xudnwqsxprohlk-Oacyrqnasa-N
IUPAC : 2-Phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Pubchem ID : 11953828
Smiles : O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccccc2)oc2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 400.12
Volume : 386.776
Density : 1.034
nHA : 8
nHD : 4
nRot : 4
nRing : 4
Max Ring : 10
nHet: 8
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 129.59
logS : -3.431
logP: 1.198
logD7.4 : 1.883
ABSORPTION
Caco-2 Permeability : -5.393
MDCK Permeability : 0.0000475809
Pgp-inhibitor : 0.178
Pgp-substrate : 0.014
HIA : 0.268
F20% : 0.044
F30% : 0.832
DISTRIBUTION
PPB : 0.83139
VD : 0.95
BBB Penetration : 0.521
Fu : 0.130678
METABOLISM
CYP 1A2 inhibitor : 0.071
CYP 1A2 substrate : 0.052
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.082
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.277
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.237
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.093
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MEDICINAL CHEMISTRY
QED : 0.502
SAscore : 3.483
Fsp : 0.286
MCE-18 : 77.519
NPscore : 1.509
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.042
DILI : 0.982
AMES Toxicity : 0.529
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.004
Skin Sensitization : 0.048
Carcinogencity : 0.507
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.019
Bioconcentration Factor : 0.83
IGC50 : 3.832
LC50FM : 4.897
LC50DM : 4.795
NR-AR : 0.542
NR-AR-LBD: 0.259
NR-AhR : 0.749
NR-Aromatase : 0.913
NR-ER : 0.113
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.536
SR-ARE : 0.097
SR-ATAD5 : 0.105
SR-HSE : 0.012
SR-MMP : 0.138
SR-p53 : 0.414
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.445
t1/2 : 0.31
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