Canonical Smiles : Cc1C(C(C(C(O1)Oc2C(C(C(Oc2Oc3=Cc(=C4C(=C3)Oc(=Cc4=O)C5=Cc=C(C=C5)O)O)Co)O)O)O)O)O
Inchi Key : Rpmnuqruhxighk-Pyxjveizsa-N
IUPAC : 7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-2-Yl]Oxy-5-Hydroxy-2-(4-Hydroxyphenyl)Chromen-4-One
Pubchem ID : 5282150
Smiles : CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 578.16
Volume : 534.737
Density : 1.081
nHA : 14
nHD : 8
nRot : 6
nRing : 5
Max Ring : 10
nHet: 14
fChar : 0
nRig : 30
Flexibility : 0.2
Stereo Centers : 10
TPSA : 228.97
logS : -3.834
logP: -0.116
logD7.4 : 1.414
ABSORPTION
Caco-2 Permeability : -6.234
MDCK Permeability : 0.0000873122
Pgp-inhibitor : 0.001
Pgp-substrate : 0.972
HIA : 0.935
F20% : 0.128
F30% : 0.999
DISTRIBUTION
PPB : 0.795331
VD : 0.567
BBB Penetration : 0.224
Fu : 0.166726
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.033
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.389
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.177
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.014
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MEDICINAL CHEMISTRY
QED : 0.174
SAscore : 4.606
Fsp : 0.444
MCE-18 : 115.923
NPscore : 2.071
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 : 0.025
H-HT : 0.076
DILI : 0.953
AMES Toxicity : 0.642
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.009
Skin Sensitization : 0.023
Carcinogencity : 0.678
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.029
Bioconcentration Factor : 0.876
IGC50 : 4.172
LC50FM : 5.095
LC50DM : 5.458
NR-AR : 0.01
NR-AR-LBD: 0.313
NR-AhR : 0.832
NR-Aromatase : 0.937
NR-ER : 0.209
NR-ER-LBD : 0.052
NR-PPAR-gamma : 0.912
SR-ARE : 0.287
SR-ATAD5 : 0.676
SR-HSE : 0.204
SR-MMP : 0.689
SR-p53 : 0.816
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 : 1.263
t1/2 : 0.286
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