Canonical Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O
Inchi Key : NLZCOTZRUWYPTP-MIUGBVLSSA-N
IUPAC : 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 5321954
Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 446.12
Volume : 421.653
Density : 1.058
nHA : 10
nHD : 5
nRot : 5
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 5
TPSA : 159.05
logS : -3.841
logP: 1.602
logD7.4 : 1.993
ABSORPTION
Caco-2 Permeability : -5.607
MDCK Permeability : 0.0000417559
Pgp-inhibitor : 0.003
Pgp-substrate : 0.82
HIA : 0.78
F20% : 0.017
F30% : 0.995
DISTRIBUTION
PPB : 0.78814
VD : 0.962
BBB Penetration : 0.256
Fu : 0.123268
METABOLISM
CYP 1A2 inhibitor : 0.073
CYP 1A2 substrate : 0.12
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.106
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.728
CYP 2D6 inhibitor : 0.079
CYP 2D6 substrate : 0.659
CYP 3A4 inhibitor : 0.073
CYP 3A4 substrate : 0.063
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MEDICINAL CHEMISTRY
QED : 0.37
SAscore : 3.731
Fsp : 0.318
MCE-18 : 83.621
NPscore : 1.738
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 : 0.061
H-HT : 0.059
DILI : 0.91
AMES Toxicity : 0.703
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.054
Skin Sensitization : 0.07
Carcinogencity : 0.763
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.061
Bioconcentration Factor : 0.85
IGC50 : 4.204
LC50FM : 5.015
LC50DM : 5.709
NR-AR : 0.02
NR-AR-LBD: 0.088
NR-AhR : 0.882
NR-Aromatase : 0.909
NR-ER : 0.189
NR-ER-LBD : 0.036
NR-PPAR-gamma : 0.851
SR-ARE : 0.414
SR-ATAD5 : 0.404
SR-HSE : 0.129
SR-MMP : 0.447
SR-p53 : 0.868
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.334
t1/2 : 0.245
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