Chemoinformaics analysis of PENTACOS-1-ENE
Molecular Weight | 350.675 | nRot | 22 |
Heavy Atom Molecular Weight | 300.275 | nRig | 24 |
Exact Molecular Weight | 350.391 | nRing | 0 |
Solubility: LogS | -3.502 | nHRing | 0 |
Solubility: LogP | 2.525 | 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 | 0.614 |
Synth | 5.156 |
Natural Product Likeliness | 1.892 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.258 |
Pgp-sub | 0.647 |
HIA | 0.132 |
CACO-2 | -5.047 |
MDCK | 0.0000195 |
BBB | 0.978 |
PPB | 0.708922 |
VDSS | 1.667 |
FU | 0.241419 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.267 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.236 |
CYP2c9-sub | 0.25 |
CYP2d6-inh | 0.971 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.95 |
CYP3a4-sub | 0.661 |
CL | 5.228 |
T12 | 0.084 |
hERG | 0.079 |
Ames | 0.201 |
ROA | 0.887 |
SkinSen | 0.026 |
Carcinogencity | 0.909 |
EI | 0.015 |
Respiratory | 0.961 |
NR-Aromatase | 0.551 |
Antiviral | No |
Prediction | 0.591914 |