Chemoinformaics analysis of Octadecenoic acid, (E)-
Molecular Weight | 282.468 | nRot | 15 |
Heavy Atom Molecular Weight | 248.196 | nRig | 6 |
Exact Molecular Weight | 282.256 | nRing | 0 |
Solubility: LogS | -1.886 | nHRing | 0 |
Solubility: LogP | 1.552 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | 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 | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 54.335 |
nHD | 1 | BPOL | 34.977 |
QED | 0.55 |
Synth | 3.519 |
Natural Product Likeliness | 0.501 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.632 |
MDCK | 0.0000205 |
BBB | 0.253 |
PPB | 0.828507 |
VDSS | 0.659 |
FU | 0.132652 |
CYP1A2-inh | 0.064 |
CYP1A2-sub | 0.682 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.737 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.144 |
CL | 11.719 |
T12 | 0.898 |
hERG | 0.004 |
Ames | 0.009 |
ROA | 0.859 |
SkinSen | 0.379 |
Carcinogencity | 0.785 |
EI | 0.948 |
Respiratory | 0.592 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.576912 |