Chemoinformaics analysis of 9-Octadecenoic acid (z)-
Molecular Weight | 282.468 | nRot | 15 |
Heavy Atom Molecular Weight | 248.196 | nRig | 2 |
Exact Molecular Weight | 282.256 | nRing | 0 |
Solubility: LogS | -3.308 | nHRing | 0 |
Solubility: LogP | 6.169 | 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 | 0.291 |
Synth | 2.033 |
Natural Product Likeliness | 0.869 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.035 |
CACO-2 | -5.043 |
MDCK | 0.0000357 |
BBB | 0.021 |
PPB | 0.990832 |
VDSS | 0.718 |
FU | 0.00563956 |
CYP1A2-inh | 0.269 |
CYP1A2-sub | 0.206 |
CYP2c19-inh | 0.204 |
CYP2c19-sub | 0.096 |
CYP2c9-inh | 0.202 |
CYP2c9-sub | 0.991 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.209 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.022 |
CL | 2.63 |
T12 | 0.811 |
hERG | 0.06 |
Ames | 0.015 |
ROA | 0.037 |
SkinSen | 0.939 |
Carcinogencity | 0.095 |
EI | 0.967 |
Respiratory | 0.849 |
NR-Aromatase | 0.072 |
Antiviral | Yes |
Prediction | 0.576912 |