Chemoinformaics analysis of 2-hydroxy-1-(hydroxymethyl)Ethyl Ester -2-monopalmitin
Molecular Weight | 330.509 | nRot | 17 |
Heavy Atom Molecular Weight | 292.205 | nRig | 1 |
Exact Molecular Weight | 330.277 | nRing | 0 |
Solubility: LogS | -4.422 | nHRing | 0 |
Solubility: LogP | 5.275 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 60.2761 |
nHD | 2 | BPOL | 40.7259 |
QED | 0.307 |
Synth | 2.159 |
Natural Product Likeliness | 0.73 |
NR-PPAR-gamma | 0.659 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.371 |
HIA | 0.003 |
CACO-2 | -4.752 |
MDCK | 0.0000365 |
BBB | 0.058 |
PPB | 0.95951 |
VDSS | 0.803 |
FU | 0.0233164 |
CYP1A2-inh | 0.234 |
CYP1A2-sub | 0.164 |
CYP2c19-inh | 0.138 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.295 |
CYP2c9-sub | 0.438 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0.274 |
CYP3a4-sub | 0.082 |
CL | 6.212 |
T12 | 0.768 |
hERG | 0.097 |
Ames | 0.008 |
ROA | 0.016 |
SkinSen | 0.923 |
Carcinogencity | 0.072 |
EI | 0.71 |
Respiratory | 0.153 |
NR-Aromatase | 0.2 |
Antiviral | Yes |
Prediction | 0.587991 |