Chemoinformaics analysis of Z-12-Pentacosene
Molecular Weight | 350.675 | nRot | 21 |
Heavy Atom Molecular Weight | 300.275 | nRig | 1 |
Exact Molecular Weight | 350.391 | nRing | 0 |
Solubility: LogS | -5.164 | nHRing | 0 |
Solubility: LogP | 10.696 | 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 | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 75.0897 |
nHD | 0 | BPOL | 50.1604 |
QED | 0.143 |
Synth | 1.675 |
Natural Product Likeliness | 0.516 |
NR-PPAR-gamma | 0.059 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -5.091 |
MDCK | 0.00000857 |
BBB | 0.012 |
PPB | 1.00619 |
VDSS | 5.425 |
FU | 0.00754763 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.158 |
CYP2c19-inh | 0.159 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.237 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.206 |
CYP3a4-sub | 0.028 |
CL | 3.986 |
T12 | 0.117 |
hERG | 0.667 |
Ames | 0.021 |
ROA | 0.022 |
SkinSen | 0.977 |
Carcinogencity | 0.025 |
EI | 0.957 |
Respiratory | 0.365 |
NR-Aromatase | 0.118 |
Antiviral | No |
Prediction | 0.591914 |