Chemoinformaics analysis of Tripentylphosphine oxide
Molecular Weight | 260.402 | nRot | 12 |
Heavy Atom Molecular Weight | 227.138 | nRig | 1 |
Exact Molecular Weight | 260.227 | nRing | 0 |
Solubility: LogS | -1.072 | nHRing | 0 |
Solubility: LogP | 3.791 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 51.4862 |
nHD | 0 | BPOL | 41.8138 |
QED | 0.314 |
Synth | 2.504 |
Natural Product Likeliness | 0.179 |
NR-PPAR-gamma | 0.208 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.267 |
Pgp-sub | 0.258 |
HIA | 0.003 |
CACO-2 | -4.637 |
MDCK | 0.0000145 |
BBB | 0.12 |
PPB | 0.977395 |
VDSS | 3.507 |
FU | 0.0203305 |
CYP1A2-inh | 0.621 |
CYP1A2-sub | 0.379 |
CYP2c19-inh | 0.164 |
CYP2c19-sub | 0.657 |
CYP2c9-inh | 0.386 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.039 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.021 |
CL | 1.281 |
T12 | 0.258 |
hERG | 0.009 |
Ames | 0.004 |
ROA | 0.001 |
SkinSen | 0.864 |
Carcinogencity | 0.277 |
EI | 0.896 |
Respiratory | 0.746 |
NR-Aromatase | 0.903 |
Antiviral | Yes |
Prediction | 0.729471 |