Canonical Smiles : CC(C(=O)OC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
Inchi Key : FOVBAKMOOZZENK-YUHVWJJESA-N
IUPAC : [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
Pubchem ID : 44257833
Smiles : CC(OC1OC(CO)C(O)C(O)C1O)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.13
Volume : 471.189
Density : 1.07
nHA : 12
nHD : 6
nRot : 7
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 25
Flexibility : 0.28
Stereo Centers : 6
TPSA : 196.35
logS : -3.873
logP: 1.205
logD7.4 : 1.372
ABSORPTION
Caco-2 Permeability : -5.864
MDCK Permeability : 0.0000655368
Pgp-inhibitor : 0.001
Pgp-substrate : 0.977
HIA : 0.748
F20% : 0.275
F30% : 0.997
DISTRIBUTION
PPB : 0.856409
VD : 0.583
BBB Penetration : 0.133
Fu : 0.165527
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.041
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.527
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.178
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.039
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MEDICINAL CHEMISTRY
QED : 0.194
SAscore : 4.151
Fsp : 0.333
MCE-18 : 89.438
NPscore : 1.398
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.1
DILI : 0.953
AMES Toxicity : 0.682
Rat Oral Acute Toxicity : 0.044
FDAMDD : 0.029
Skin Sensitization : 0.094
Carcinogencity : 0.076
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.131
Bioconcentration Factor : 0.642
IGC50 : 4.244
LC50FM : 5.067
LC50DM : 5.465
NR-AR : 0.036
NR-AR-LBD: 0.224
NR-AhR : 0.846
NR-Aromatase : 0.916
NR-ER : 0.362
NR-ER-LBD : 0.246
NR-PPAR-gamma : 0.946
SR-ARE : 0.417
SR-ATAD5 : 0.508
SR-HSE : 0.431
SR-MMP : 0.691
SR-p53 : 0.832
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 : 1.661
t1/2 : 0.528
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