Chemoinformaics analysis of DAG-diacylglycerol
Molecular Weight | 594.962 | nRot | 33 |
Heavy Atom Molecular Weight | 524.402 | nRig | 3 |
Exact Molecular Weight | 594.522 | nRing | 0 |
Solubility: LogS | -6.912 | nHRing | 0 |
Solubility: LogP | 11.909 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 112 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 112.476 |
nHD | 1 | BPOL | 75.4325 |
QED | 0.046 |
Synth | 3.07 |
Natural Product Likeliness | 0.744 |
NR-PPAR-gamma | 0.391 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.052 |
HIA | 0.004 |
CACO-2 | -5.075 |
MDCK | 0.00000669 |
BBB | 0.003 |
PPB | 1.00137 |
VDSS | 2.445 |
FU | 0.0125851 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.131 |
CYP2d6-sub | 0.013 |
CYP3a4-inh | 0.266 |
CYP3a4-sub | 0.02 |
CL | 5.036 |
T12 | 0.094 |
hERG | 0.327 |
Ames | 0.003 |
ROA | 0.003 |
SkinSen | 0.986 |
Carcinogencity | 0.064 |
EI | 0.138 |
Respiratory | 0.296 |
NR-Aromatase | 0.162 |
Antiviral | No |
Prediction | 0.617946 |