Canonical Smiles : C1=Cc(=C(C=C1C2=Cc(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)Co)O)O)O)O)O)O
Inchi Key : Odbrnzzjsypidi-Vjxvfpjbsa-N
IUPAC : 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Chromen-4-One
Pubchem ID : 114776
Smiles : O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 448.1
Volume : 413.147
Density : 1.085
nHA : 11
nHD : 8
nRot : 3
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 5
TPSA : 201.28
logS : -3.702
logP: -0.021
logD7.4 : 0.111
ABSORPTION
Caco-2 Permeability : -6.14
MDCK Permeability : 0.0000129146
Pgp-inhibitor : 0.002
Pgp-substrate : 0.741
HIA : 0.936
F20% : 0.984
F30% : 1
DISTRIBUTION
PPB : 0.893983
VD : 0.91
BBB Penetration : 0.027
Fu : 0.134463
METABOLISM
CYP 1A2 inhibitor : 0.041
CYP 1A2 substrate : 0.041
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.282
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.175
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.012
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MEDICINAL CHEMISTRY
QED : 0.247
SAscore : 4.06
Fsp : 0.286
MCE-18 : 91
NPscore : 2.027
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.078
H-HT : 0.107
DILI : 0.962
AMES Toxicity : 0.732
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.013
Skin Sensitization : 0.513
Carcinogencity : 0.033
Eye Corrosion : 0.003
Eye Irritation : 0.089
Respiratory Toxicity : 0.036
Bioconcentration Factor : 0.846
IGC50 : 4.097
LC50FM : 4.867
LC50DM : 5.602
NR-AR : 0.01
NR-AR-LBD: 0.193
NR-AhR : 0.906
NR-Aromatase : 0.922
NR-ER : 0.397
NR-ER-LBD : 0.508
NR-PPAR-gamma : 0.954
SR-ARE : 0.723
SR-ATAD5 : 0.569
SR-HSE : 0.822
SR-MMP : 0.909
SR-p53 : 0.884
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.64
t1/2 : 0.718
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