|
Details of : (+)-Magnesium-Lactate
Canonical Smiles : CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Mg+2]
Inchi Key : OVGXLJDWSLQDRT-UHFFFAOYSA-L
IUPAC : magnesium;2-hydroxypropanoate
Pubchem ID : 6536825
Smiles : CC(=O)C([O-])O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 89.02
Volume : 82.86
Density : 1.074
nHA : 3
nHD : 1
nRot : 1
nRing : 0
Max Ring : 0
nHet: 3
fChar : -1
nRig : 1
Flexibility : 1
Stereo Centers : 1
TPSA : 60.36
logS : 0.418
logP: -0.947
logD7.4 : -1.616
ABSORPTION
Caco-2 Permeability : -4.639
MDCK Permeability : 0.0000968869
Pgp-inhibitor : 0.001
Pgp-substrate : 0.099
HIA : 0.006
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.102397
VD : 0.72
BBB Penetration : 0.441
Fu : 0.838173
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.496
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.742
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.366
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.397
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.104
|
|
MEDICINAL CHEMISTRY
QED : 0.388
SAscore : 3.728
Fsp : 0.667
MCE-18 : 2
NPscore : 0.31
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.237
DILI : 0.17
AMES Toxicity : 0.54
Rat Oral Acute Toxicity : 0.149
FDAMDD : 0.427
Skin Sensitization : 0.828
Carcinogencity : 0.175
Eye Corrosion : 0.911
Eye Irritation : 0.993
Respiratory Toxicity : 0.307
Bioconcentration Factor : 0.267
IGC50 : 1.072
LC50FM : 3.806
LC50DM : 2.173
NR-AR : 0.062
NR-AR-LBD: 0.015
NR-AhR : 0.012
NR-Aromatase : 0.006
NR-ER : 0.183
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.015
SR-ATAD5 : 0.01
SR-HSE : 0.006
SR-MMP : 0.011
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.396
t1/2 : 0.871
|
|