Chemoinformaics analysis of 15-Tetracosenoic acid metyl ester
Molecular Weight | 380.657 | nRot | 21 |
Heavy Atom Molecular Weight | 332.273 | nRig | 2 |
Exact Molecular Weight | 380.365 | nRing | 0 |
Solubility: LogS | -7.222 | nHRing | 0 |
Solubility: LogP | 9.945 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | 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 | 75.3601 |
nHD | 0 | BPOL | 50.7579 |
QED | 0.113 |
Synth | 2.15 |
Natural Product Likeliness | 0.566 |
NR-PPAR-gamma | 0.142 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.97 |
MDCK | 0.0000101 |
BBB | 0.043 |
PPB | 0.981034 |
VDSS | 4.262 |
FU | 0.0138843 |
CYP1A2-inh | 0.133 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.235 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.095 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.221 |
CYP2d6-sub | 0.047 |
CYP3a4-inh | 0.324 |
CYP3a4-sub | 0.028 |
CL | 4.863 |
T12 | 0.091 |
hERG | 0.403 |
Ames | 0.004 |
ROA | 0.007 |
SkinSen | 0.979 |
Carcinogencity | 0.05 |
EI | 0.913 |
Respiratory | 0.563 |
NR-Aromatase | 0.124 |
Antiviral | No |
Prediction | 0.581282 |