Canonical Smiles : C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
Inchi Key : LBJLXDMWOKJIPQ-JENRNSKYSA-N
IUPAC : (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
Pubchem ID : 11655911
Smiles : C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 478.07
Volume : 428.091
Density : 1.117
nHA : 13
nHD : 8
nRot : 4
nRing : 4
Max Ring : 10
nHet: 13
fChar : 0
nRig : 25
Flexibility : 0.16
Stereo Centers : 5
TPSA : 227.58
logS : -4.074
logP: 0.468
logD7.4 : 0.625
ABSORPTION
Caco-2 Permeability : -6.558
MDCK Permeability : 0.0000135686
Pgp-inhibitor : 0
Pgp-substrate : 0.381
HIA : 0.723
F20% : 0.735
F30% : 0.999
DISTRIBUTION
PPB : 0.891508
VD : 0.715
BBB Penetration : 0.018
Fu : 0.117039
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.021
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.037
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.197
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.126
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.238
SAscore : 4.092
Fsp : 0.238
MCE-18 : 94.769
NPscore : 1.991
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.163
DILI : 0.988
AMES Toxicity : 0.381
Rat Oral Acute Toxicity : 0.049
FDAMDD : 0.003
Skin Sensitization : 0.045
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.021
Bioconcentration Factor : 0.707
IGC50 : 3.729
LC50FM : 4.184
LC50DM : 5.101
NR-AR : 0.088
NR-AR-LBD: 0.453
NR-AhR : 0.749
NR-Aromatase : 0.777
NR-ER : 0.386
NR-ER-LBD : 0.179
NR-PPAR-gamma : 0.94
SR-ARE : 0.151
SR-ATAD5 : 0.135
SR-HSE : 0.16
SR-MMP : 0.259
SR-p53 : 0.562
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.374
t1/2 : 0.926
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