Canonical Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O
Inchi Key : FSUVCZVLSOYPAU-QOELXYOVSA-N
IUPAC : 7-[(2S,4S,5S)-6-[[(2R,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Pubchem ID : 44257900
Smiles : COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)cc3o2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 578.16
Volume : 534.737
Density : 1.081
nHA : 14
nHD : 7
nRot : 8
nRing : 5
Max Ring : 10
nHet: 14
fChar : 0
nRig : 29
Flexibility : 0.276
Stereo Centers : 8
TPSA : 217.97
logS : -3.786
logP: 0.353
logD7.4 : 1.209
ABSORPTION
Caco-2 Permeability : -6.129
MDCK Permeability : 0.0000340163
Pgp-inhibitor : 0.003
Pgp-substrate : 0.991
HIA : 0.952
F20% : 0.204
F30% : 0.999
DISTRIBUTION
PPB : 0.724897
VD : 0.584
BBB Penetration : 0.196
Fu : 0.134515
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.123
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.088
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.179
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.219
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.04
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MEDICINAL CHEMISTRY
QED : 0.167
SAscore : 4.577
Fsp : 0.444
MCE-18 : 114.231
NPscore : 2.036
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 : 0.164
H-HT : 0.075
DILI : 0.93
AMES Toxicity : 0.623
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.013
Skin Sensitization : 0.046
Carcinogencity : 0.842
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.017
Bioconcentration Factor : 0.826
IGC50 : 4.169
LC50FM : 4.55
LC50DM : 5.438
NR-AR : 0.013
NR-AR-LBD: 0.421
NR-AhR : 0.851
NR-Aromatase : 0.948
NR-ER : 0.173
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.937
SR-ARE : 0.456
SR-ATAD5 : 0.823
SR-HSE : 0.13
SR-MMP : 0.598
SR-p53 : 0.947
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 : 1.66
t1/2 : 0.202
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