Chemoinformaics analysis of PENTYL LINOLEATE
Molecular Weight | 350.587 | nRot | 18 |
Heavy Atom Molecular Weight | 308.251 | nRig | 3 |
Exact Molecular Weight | 350.318 | nRing | 0 |
Solubility: LogS | -7.014 | nHRing | 0 |
Solubility: LogP | 8.426 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 68.0193 |
nHD | 0 | BPOL | 44.7387 |
QED | 0.145 |
Synth | 2.363 |
Natural Product Likeliness | 0.828 |
NR-PPAR-gamma | 0.22 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.052 |
HIA | 0.004 |
CACO-2 | -4.637 |
MDCK | 0.0000167 |
BBB | 0.064 |
PPB | 0.977826 |
VDSS | 3.239 |
FU | 0.0201253 |
CYP1A2-inh | 0.707 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.472 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.366 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.302 |
CYP2d6-sub | 0.081 |
CYP3a4-inh | 0.555 |
CYP3a4-sub | 0.046 |
CL | 7.758 |
T12 | 0.149 |
hERG | 0.168 |
Ames | 0.007 |
ROA | 0.011 |
SkinSen | 0.979 |
Carcinogencity | 0.169 |
EI | 0.969 |
Respiratory | 0.634 |
NR-Aromatase | 0.409 |
Antiviral | No |
Prediction | 0.5607 |