Canonical Smiles : COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
Inchi Key : LNOHXHDWGCMVCO-NTKSAMNMSA-N
IUPAC : (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
Pubchem ID : 3084961
Smiles : COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 460.1
Volume : 427.807
Density : 1.075
nHA : 11
nHD : 5
nRot : 5
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 25
Flexibility : 0.2
Stereo Centers : 5
TPSA : 176.12
logS : -3.999
logP: 1.624
logD7.4 : 1.411
ABSORPTION
Caco-2 Permeability : -6.323
MDCK Permeability : 0.0000546926
Pgp-inhibitor : 0.001
Pgp-substrate : 0.376
HIA : 0.698
F20% : 0.056
F30% : 0.994
DISTRIBUTION
PPB : 0.759744
VD : 0.576
BBB Penetration : 0.088
Fu : 0.134468
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.07
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.411
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.14
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.008
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MEDICINAL CHEMISTRY
QED : 0.357
SAscore : 3.897
Fsp : 0.273
MCE-18 : 87.286
NPscore : 1.722
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 : 0.01
H-HT : 0.217
DILI : 0.986
AMES Toxicity : 0.073
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.007
Skin Sensitization : 0.037
Carcinogencity : 0.218
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.041
Bioconcentration Factor : 0.576
IGC50 : 3.247
LC50FM : 3.86
LC50DM : 4.878
NR-AR : 0.558
NR-AR-LBD: 0.423
NR-AhR : 0.835
NR-Aromatase : 0.751
NR-ER : 0.136
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.943
SR-ARE : 0.279
SR-ATAD5 : 0.277
SR-HSE : 0.032
SR-MMP : 0.195
SR-p53 : 0.492
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.874
t1/2 : 0.713
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