|
Details of : Apigenin-7-Lactate
Canonical Smiles : CC(C(=O)OC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)O
Inchi Key : HATNSSGJRODWED-UHFFFAOYSA-N
IUPAC : [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-hydroxypropanoate
Pubchem ID : 44257870
Smiles : CC(=O)C(O)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.07
Volume : 332.018
Density : 1.03
nHA : 7
nHD : 3
nRot : 4
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 1
TPSA : 117.2
logS : -3.801
logP: 2.467
logD7.4 : 2.054
ABSORPTION
Caco-2 Permeability : -4.956
MDCK Permeability : 0.00000915709
Pgp-inhibitor : 0.003
Pgp-substrate : 0.982
HIA : 0.016
F20% : 0.072
F30% : 0.212
DISTRIBUTION
PPB : 0.971711
VD : 0.497
BBB Penetration : 0.015
Fu : 0.0298669
METABOLISM
CYP 1A2 inhibitor : 0.944
CYP 1A2 substrate : 0.386
CYP 2C19 inhibitor : 0.518
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.589
CYP 2C9 substrate : 0.929
CYP 2D6 inhibitor : 0.556
CYP 2D6 substrate : 0.804
CYP 3A4 inhibitor : 0.541
CYP 3A4 substrate : 0.171
|
|
MEDICINAL CHEMISTRY
QED : 0.622
SAscore : 3.104
Fsp : 0.111
MCE-18 : 38
NPscore : 1.06
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.243
DILI : 0.936
AMES Toxicity : 0.333
Rat Oral Acute Toxicity : 0.056
FDAMDD : 0.818
Skin Sensitization : 0.648
Carcinogencity : 0.278
Eye Corrosion : 0.005
Eye Irritation : 0.859
Respiratory Toxicity : 0.295
Bioconcentration Factor : 0.976
IGC50 : 4.659
LC50FM : 5.734
LC50DM : 6.162
NR-AR : 0.041
NR-AR-LBD: 0.443
NR-AhR : 0.938
NR-Aromatase : 0.916
NR-ER : 0.893
NR-ER-LBD : 0.907
NR-PPAR-gamma : 0.955
SR-ARE : 0.897
SR-ATAD5 : 0.798
SR-HSE : 0.314
SR-MMP : 0.916
SR-p53 : 0.928
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.368
t1/2 : 0.862
|
|