Chemoinformaics analysis of METHYL 10-METHYLENE-9-OXOOCTADECANOATE
Molecular Weight | 324.505 | nRot | 16 |
Heavy Atom Molecular Weight | 288.217 | nRig | 3 |
Exact Molecular Weight | 324.266 | nRing | 0 |
Solubility: LogS | -5.879 | nHRing | 0 |
Solubility: LogP | 6.099 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 59.8105 |
nHD | 0 | BPOL | 39.5875 |
QED | 0.206 |
Synth | 2.287 |
Natural Product Likeliness | 0.716 |
NR-PPAR-gamma | 0.853 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.458 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.756 |
MDCK | 0.0000158 |
BBB | 0.92 |
PPB | 0.926801 |
VDSS | 0.686 |
FU | 0.0160152 |
CYP1A2-inh | 0.574 |
CYP1A2-sub | 0.255 |
CYP2c19-inh | 0.597 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.494 |
CYP2c9-sub | 0.884 |
CYP2d6-inh | 0.147 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.576 |
CYP3a4-sub | 0.108 |
CL | 5.021 |
T12 | 0.435 |
hERG | 0.045 |
Ames | 0.051 |
ROA | 0.041 |
SkinSen | 0.959 |
Carcinogencity | 0.131 |
EI | 0.451 |
Respiratory | 0.914 |
NR-Aromatase | 0.126 |
Antiviral | Yes |
Prediction | 0.72223 |