|
Details of : 2’-glucosyl-4-hydroxyl-oxychalcone
Canonical Smiles : C1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)C1=C(C(C=CC2=CC=C(C=C2)OO)=O)C=CC=C1
Inchi Key : AHWCSVHGFAVOCY-AWGDKMGJSA-N
IUPAC :
Pubchem ID :
Smiles : O=C(C=Cc1ccc(OO)cc1)c1ccccc1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 402.13
Volume : 395.333
Density : 1.017
nHA : 8
nHD : 5
nRot : 6
nRing : 3
Max Ring : 6
nHet: 8
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 5
TPSA : 136.68
logS : -2.121
logP: 0.936
logD7.4 : 0.73
ABSORPTION
Caco-2 Permeability : -5.326
MDCK Permeability : 0.00000651482
Pgp-inhibitor : 0.018
Pgp-substrate : 0.442
HIA : 0.808
F20% : 0.718
F30% : 0.999
DISTRIBUTION
PPB : 0.977508
VD : 0.902
BBB Penetration : 0.297
Fu : 0.0186252
METABOLISM
CYP 1A2 inhibitor : 0.312
CYP 1A2 substrate : 0.031
CYP 2C19 inhibitor : 0.085
CYP 2C19 substrate : 0.097
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.773
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.661
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.136
|
|
MEDICINAL CHEMISTRY
QED : 0.208
SAscore : 3.83
Fsp : 0.286
MCE-18 : 64.037
NPscore : 1.362
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.246
H-HT : 0.231
DILI : 0.227
AMES Toxicity : 0.894
Rat Oral Acute Toxicity : 0.301
FDAMDD : 0.045
Skin Sensitization : 0.8
Carcinogencity : 0.613
Eye Corrosion : 0.003
Eye Irritation : 0.12
Respiratory Toxicity : 0.135
Bioconcentration Factor : 1.031
IGC50 : 4.792
LC50FM : 6.193
LC50DM : 5.729
NR-AR : 0.03
NR-AR-LBD: 0.097
NR-AhR : 0.601
NR-Aromatase : 0.88
NR-ER : 0.215
NR-ER-LBD : 0.092
NR-PPAR-gamma : 0.018
SR-ARE : 0.548
SR-ATAD5 : 0.134
SR-HSE : 0.653
SR-MMP : 0.825
SR-p53 : 0.927
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.472
t1/2 : 0.604
|
|