Canonical Smiles : C1=Cc(=Cc=C1C2=Cc(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)Co)O)O)O)O
Inchi Key : Sgewcqfryrrzdc-Vpricqmdsa-N
IUPAC : 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Chromen-4-One
Pubchem ID : 5280441
Smiles : O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.11
Volume : 404.357
Density : 1.069
nHA : 10
nHD : 7
nRot : 3
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 5
TPSA : 181.05
logS : -3.779
logP: 0.33
logD7.4 : 0.653
ABSORPTION
Caco-2 Permeability : -6.082
MDCK Permeability : 0.0000160995
Pgp-inhibitor : 0.001
Pgp-substrate : 0.795
HIA : 0.884
F20% : 0.919
F30% : 0.999
DISTRIBUTION
PPB : 0.888176
VD : 1.026
BBB Penetration : 0.033
Fu : 0.120684
METABOLISM
CYP 1A2 inhibitor : 0.05
CYP 1A2 substrate : 0.042
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.54
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.18
CYP 3A4 inhibitor : 0.037
CYP 3A4 substrate : 0.024
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MEDICINAL CHEMISTRY
QED : 0.3
SAscore : 3.954
Fsp : 0.286
MCE-18 : 87.63
NPscore : 1.978
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.154
DILI : 0.975
AMES Toxicity : 0.795
Rat Oral Acute Toxicity : 0.261
FDAMDD : 0.008
Skin Sensitization : 0.113
Carcinogencity : 0.06
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.041
Bioconcentration Factor : 0.736
IGC50 : 4.055
LC50FM : 4.965
LC50DM : 5.177
NR-AR : 0.013
NR-AR-LBD: 0.111
NR-AhR : 0.92
NR-Aromatase : 0.95
NR-ER : 0.384
NR-ER-LBD : 0.655
NR-PPAR-gamma : 0.905
SR-ARE : 0.496
SR-ATAD5 : 0.302
SR-HSE : 0.312
SR-MMP : 0.853
SR-p53 : 0.784
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.397
t1/2 : 0.534
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