Chemoinformaics analysis of 2-O-PROP-2-ENYL 1-O-TRIDECYL OXALATE
Molecular Weight | 312.45 | nRot | 14 |
Heavy Atom Molecular Weight | 280.194 | nRig | 0 |
Exact Molecular Weight | 312.23 | nRing | 0 |
Solubility: LogS | -4.421 | nHRing | 0 |
Solubility: LogP | 4.184 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 54.6054 |
nHD | 0 | BPOL | 37.3106 |
QED | 0.529 |
Synth | 2.436 |
Natural Product Likeliness | 0.86 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.193 |
MDCK | 0.0000195 |
BBB | 0.922 |
PPB | 0.940029 |
VDSS | 1.987 |
FU | 0.0603056 |
CYP1A2-inh | 0.775 |
CYP1A2-sub | 0.86 |
CYP2c19-inh | 0.162 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.425 |
CYP2c9-sub | 0.503 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.402 |
CL | 10.666 |
T12 | 0.318 |
hERG | 0.014 |
Ames | 0.009 |
ROA | 0.046 |
SkinSen | 0.128 |
Carcinogencity | 0.074 |
EI | 0.992 |
Respiratory | 0.117 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.608049 |