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)O
Inchi Key : ZZTOVZGFHZQEAT-NJOLZHPTSA-N
IUPAC : (2R,3R)-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Pubchem ID : 122706219
Smiles : OCC1OC(Oc2cc(C3Oc4cc(O)cc(O)c4CC3O)ccc2O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 452.13
Volume : 418.42
Density : 1.081
nHA : 11
nHD : 8
nRot : 4
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 7
TPSA : 189.53
logS : -3.01
logP: -0.757
logD7.4 : 0.39
ABSORPTION
Caco-2 Permeability : -6.543
MDCK Permeability : 0.0000181104
Pgp-inhibitor : 0.002
Pgp-substrate : 0.497
HIA : 0.846
F20% : 0.431
F30% : 0.999
DISTRIBUTION
PPB : 0.815756
VD : 0.745
BBB Penetration : 0.464
Fu : 0.217219
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.041
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.594
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.227
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.045
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MEDICINAL CHEMISTRY
QED : 0.285
SAscore : 4.277
Fsp : 0.429
MCE-18 : 91.867
NPscore : 2.534
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.069
DILI : 0.188
AMES Toxicity : 0.331
Rat Oral Acute Toxicity : 0.133
FDAMDD : 0.014
Skin Sensitization : 0.124
Carcinogencity : 0.083
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.025
Bioconcentration Factor : 0.663
IGC50 : 3.894
LC50FM : 3.535
LC50DM : 5.183
NR-AR : 0.207
NR-AR-LBD: 0.365
NR-AhR : 0.586
NR-Aromatase : 0.655
NR-ER : 0.165
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.581
SR-ARE : 0.078
SR-ATAD5 : 0.178
SR-HSE : 0.494
SR-MMP : 0.291
SR-p53 : 0.263
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.068
t1/2 : 0.461
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