Chemoinformaics analysis of 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 | -7.633 | nHRing | 0 |
Solubility: LogP | 11.494 | 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 | 0.083 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -5.066 |
MDCK | 0.00000512 |
BBB | 0.016 |
PPB | 1.0045 |
VDSS | 5.32 |
FU | 0.0125054 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.144 |
CYP2c19-inh | 0.176 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.97 |
CYP2d6-inh | 0.108 |
CYP2d6-sub | 0.043 |
CYP3a4-inh | 0.191 |
CYP3a4-sub | 0.018 |
CL | 4.468 |
T12 | 0.018 |
hERG | 0.226 |
Ames | 0.006 |
ROA | 0.012 |
SkinSen | 0.978 |
Carcinogencity | 0.029 |
EI | 0.93 |
Respiratory | 0.071 |
NR-Aromatase | 0.176 |
Antiviral | No |
Prediction | 0.591914 |