Canonical Smiles : CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Inchi Key : AKENCGNASJPQNR-CHUITGBKSA-N
IUPAC : [(2R,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Pubchem ID : 44258855
Smiles : CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 490.11
Volume : 453.893
Density : 1.08
nHA : 12
nHD : 6
nRot : 6
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 25
Flexibility : 0.24
Stereo Centers : 5
TPSA : 196.35
logS : -4.1
logP: 0.89
logD7.4 : 1.722
ABSORPTION
Caco-2 Permeability : -6.109
MDCK Permeability : 0.000018208
Pgp-inhibitor : 0.005
Pgp-substrate : 0.831
HIA : 0.492
F20% : 0.029
F30% : 0.99
DISTRIBUTION
PPB : 0.858206
VD : 0.859
BBB Penetration : 0.049
Fu : 0.210993
METABOLISM
CYP 1A2 inhibitor : 0.055
CYP 1A2 substrate : 0.039
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.64
CYP 2D6 inhibitor : 0.17
CYP 2D6 substrate : 0.176
CYP 3A4 inhibitor : 0.123
CYP 3A4 substrate : 0.028
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MEDICINAL CHEMISTRY
QED : 0.268
SAscore : 3.962
Fsp : 0.304
MCE-18 : 90
NPscore : 2.027
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.117
DILI : 0.977
AMES Toxicity : 0.785
Rat Oral Acute Toxicity : 0.06
FDAMDD : 0.011
Skin Sensitization : 0.039
Carcinogencity : 0.198
Eye Corrosion : 0.003
Eye Irritation : 0.026
Respiratory Toxicity : 0.019
Bioconcentration Factor : 0.765
IGC50 : 4.15
LC50FM : 5.469
LC50DM : 5.413
NR-AR : 0.037
NR-AR-LBD: 0.454
NR-AhR : 0.889
NR-Aromatase : 0.897
NR-ER : 0.363
NR-ER-LBD : 0.688
NR-PPAR-gamma : 0.926
SR-ARE : 0.406
SR-ATAD5 : 0.537
SR-HSE : 0.55
SR-MMP : 0.802
SR-p53 : 0.905
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.36
t1/2 : 0.783
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