Canonical Smiles : CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)OC(=O)C
Inchi Key : SXOZSDJHGMAEGZ-IGKKHSBFSA-N
IUPAC : [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
Pubchem ID : 10459196
Smiles : CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C1OC(C)=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 516.13
Volume : 485.848
Density : 1.062
nHA : 12
nHD : 4
nRot : 7
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 26
Flexibility : 0.269
Stereo Centers : 5
TPSA : 182.19
logS : -4.362
logP: 2.436
logD7.4 : 2.106
ABSORPTION
Caco-2 Permeability : -5.688
MDCK Permeability : 0.0000383736
Pgp-inhibitor : 0.518
Pgp-substrate : 0.036
HIA : 0.277
F20% : 0.004
F30% : 0.803
DISTRIBUTION
PPB : 0.863038
VD : 0.79
BBB Penetration : 0.016
Fu : 0.219582
METABOLISM
CYP 1A2 inhibitor : 0.145
CYP 1A2 substrate : 0.059
CYP 2C19 inhibitor : 0.057
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.152
CYP 2C9 substrate : 0.688
CYP 2D6 inhibitor : 0.922
CYP 2D6 substrate : 0.149
CYP 3A4 inhibitor : 0.646
CYP 3A4 substrate : 0.081
|
|
MEDICINAL CHEMISTRY
QED : 0.362
SAscore : 4.068
Fsp : 0.32
MCE-18 : 92.485
NPscore : 1.962
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 : 0.015
H-HT : 0.807
DILI : 0.984
AMES Toxicity : 0.572
Rat Oral Acute Toxicity : 0.098
FDAMDD : 0.063
Skin Sensitization : 0.05
Carcinogencity : 0.14
Eye Corrosion : 0.003
Eye Irritation : 0.051
Respiratory Toxicity : 0.028
Bioconcentration Factor : 0.816
IGC50 : 4.337
LC50FM : 6.316
LC50DM : 5.921
NR-AR : 0.129
NR-AR-LBD: 0.643
NR-AhR : 0.893
NR-Aromatase : 0.921
NR-ER : 0.369
NR-ER-LBD : 0.806
NR-PPAR-gamma : 0.944
SR-ARE : 0.604
SR-ATAD5 : 0.823
SR-HSE : 0.752
SR-MMP : 0.918
SR-p53 : 0.947
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 : 2
EXCRETION
CL : 1.505
t1/2 : 0.867
|