Canonical Smiles : C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Inchi Key : IKIIZLYTISPENI-ZAJNMQHRSA-N
IUPAC : (3S,4S,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Pubchem ID : 44258403
Smiles : C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 446.08
Volume : 410.511
Density : 1.087
nHA : 11
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 25
Flexibility : 0.16
Stereo Centers : 5
TPSA : 187.12
logS : -3.508
logP: 0.904
logD7.4 : 0.675
ABSORPTION
Caco-2 Permeability : -6.34
MDCK Permeability : 0.0000222302
Pgp-inhibitor : 0
Pgp-substrate : 0.326
HIA : 0.793
F20% : 0.499
F30% : 0.999
DISTRIBUTION
PPB : 0.833596
VD : 0.591
BBB Penetration : 0.05
Fu : 0.113472
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.028
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.216
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.136
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.299
SAscore : 3.893
Fsp : 0.238
MCE-18 : 88
NPscore : 1.719
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.178
DILI : 0.977
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.081
FDAMDD : 0.005
Skin Sensitization : 0.068
Carcinogencity : 0.137
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.046
Bioconcentration Factor : 0.556
IGC50 : 3.423
LC50FM : 3.762
LC50DM : 5.089
NR-AR : 0.018
NR-AR-LBD: 0.453
NR-AhR : 0.844
NR-Aromatase : 0.643
NR-ER : 0.161
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.967
SR-ARE : 0.405
SR-ATAD5 : 0.621
SR-HSE : 0.355
SR-MMP : 0.276
SR-p53 : 0.757
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 : 1
t1/2 : 0.855
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