Chemoinformaics analysis of 14-Oxo-octadecanoic acid
Molecular Weight | 298.467 | nRot | 16 |
Heavy Atom Molecular Weight | 264.195 | nRig | 7 |
Exact Molecular Weight | 298.251 | nRing | 0 |
Solubility: LogS | -4.501 | nHRing | 0 |
Solubility: LogP | 4.138 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 55.137 |
nHD | 1 | BPOL | 35.845 |
QED | 0.52 |
Synth | 1.525 |
Natural Product Likeliness | -0.132 |
NR-PPAR-gamma | 0.708 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.479 |
MDCK | 0.0000299 |
BBB | 0.94 |
PPB | 0.939969 |
VDSS | 0.533 |
FU | 0.0576887 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.338 |
CYP2c19-inh | 0.947 |
CYP2c19-sub | 0.12 |
CYP2c9-inh | 0.86 |
CYP2c9-sub | 0.377 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.517 |
CYP3a4-sub | 0.346 |
CL | 12.567 |
T12 | 0.756 |
hERG | 0.125 |
Ames | 0.011 |
ROA | 0.144 |
SkinSen | 0.781 |
Carcinogencity | 0.194 |
EI | 0.971 |
Respiratory | 0.094 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.564063 |