Canonical Smiles : C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
Inchi Key : HYPKUHLLPBGDLF-IAAKTDFRSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 185766
Smiles : C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 464.1
Volume : 421.937
Density : 1.1
nHA : 12
nHD : 8
nRot : 4
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 210.51
logS : -3.559
logP: -0.249
logD7.4 : 0.062
ABSORPTION
Caco-2 Permeability : -6.263
MDCK Permeability : 0.000018256
Pgp-inhibitor : 0.003
Pgp-substrate : 0.867
HIA : 0.905
F20% : 0.943
F30% : 1
DISTRIBUTION
PPB : 0.867789
VD : 0.872
BBB Penetration : 0.029
Fu : 0.158223
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.037
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.121
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.166
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.229
SAscore : 4.046
Fsp : 0.286
MCE-18 : 91
NPscore : 2.091
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.068
H-HT : 0.093
DILI : 0.966
AMES Toxicity : 0.751
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.012
Skin Sensitization : 0.587
Carcinogencity : 0.109
Eye Corrosion : 0.003
Eye Irritation : 0.049
Respiratory Toxicity : 0.033
Bioconcentration Factor : 0.887
IGC50 : 3.936
LC50FM : 4.321
LC50DM : 5.61
NR-AR : 0.011
NR-AR-LBD: 0.41
NR-AhR : 0.912
NR-Aromatase : 0.904
NR-ER : 0.269
NR-ER-LBD : 0.193
NR-PPAR-gamma : 0.948
SR-ARE : 0.668
SR-ATAD5 : 0.609
SR-HSE : 0.754
SR-MMP : 0.855
SR-p53 : 0.867
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.536
t1/2 : 0.837
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