Chemoinformaics analysis of Monogalactosyl diacylglycerol
Molecular Weight | 688.984 | nRot | 32 |
Heavy Atom Molecular Weight | 616.408 | nRig | 8 |
Exact Molecular Weight | 688.513 | nRing | 1 |
Solubility: LogS | -3.322 | nHRing | 1 |
Solubility: LogP | 8.755 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 119.489 |
nHD | 4 | BPOL | 80.9109 |
QED | 0.043 |
Synth | 4.154 |
Natural Product Likeliness | 0.935 |
NR-PPAR-gamma | 0.85 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.024 |
Pgp-sub | 0.591 |
HIA | 0.079 |
CACO-2 | -5.244 |
MDCK | 0.00000522 |
BBB | 0.008 |
PPB | 0.952281 |
VDSS | 1.058 |
FU | 0.0194182 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.071 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.295 |
CYP3a4-sub | 0.017 |
CL | 2.71 |
T12 | 0.128 |
hERG | 0.206 |
Ames | 0.125 |
ROA | 0.006 |
SkinSen | 0.95 |
Carcinogencity | 0.076 |
EI | 0.008 |
Respiratory | 0.055 |
NR-Aromatase | 0.245 |
Antiviral | Yes |
Prediction | 0.752553 |