Canonical Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
Inchi Key : GZSOSUNBTXMUFQ-YFAPSIMESA-N
IUPAC : 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Pubchem ID : 5281613
Smiles : COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 608.17
Volume : 560.823
Density : 1.084
nHA : 15
nHD : 8
nRot : 7
nRing : 5
Max Ring : 10
nHet: 15
fChar : 0
nRig : 30
Flexibility : 0.233
Stereo Centers : 10
TPSA : 238.2
logS : -3.807
logP: -0.198
logD7.4 : 1.462
ABSORPTION
Caco-2 Permeability : -6.249
MDCK Permeability : 0.0000803371
Pgp-inhibitor : 0.001
Pgp-substrate : 0.992
HIA : 0.964
F20% : 0.045
F30% : 0.999
DISTRIBUTION
PPB : 0.735448
VD : 0.61
BBB Penetration : 0.196
Fu : 0.186492
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.083
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.073
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.271
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.2
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.01
|
|
MEDICINAL CHEMISTRY
QED : 0.159
SAscore : 4.686
Fsp : 0.464
MCE-18 : 118.585
NPscore : 1.778
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.041
H-HT : 0.062
DILI : 0.941
AMES Toxicity : 0.743
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.022
Skin Sensitization : 0.026
Carcinogencity : 0.715
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.038
Bioconcentration Factor : 1.013
IGC50 : 4.094
LC50FM : 4.935
LC50DM : 5.884
NR-AR : 0.176
NR-AR-LBD: 0.408
NR-AhR : 0.846
NR-Aromatase : 0.917
NR-ER : 0.17
NR-ER-LBD : 0.082
NR-PPAR-gamma : 0.938
SR-ARE : 0.24
SR-ATAD5 : 0.631
SR-HSE : 0.396
SR-MMP : 0.59
SR-p53 : 0.798
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.387
t1/2 : 0.265
|