Chemoinformaics analysis of Longilene peroxide
Molecular Weight | 464.687 | nRot | 10 |
Heavy Atom Molecular Weight | 416.303 | nRig | 17 |
Exact Molecular Weight | 464.35 | nRing | 3 |
Solubility: LogS | -4.988 | nHRing | 3 |
Solubility: LogP | 5.192 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 82.7761 |
nHD | 2 | BPOL | 53.3619 |
QED | 0.427 |
Synth | 5.15 |
Natural Product Likeliness | 1.431 |
NR-PPAR-gamma | 0.761 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.98 |
Pgp-sub | 0.002 |
HIA | 0.299 |
CACO-2 | -4.658 |
MDCK | 0.000018 |
BBB | 0.017 |
PPB | 0.976379 |
VDSS | 0.964 |
FU | 0.0275973 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.416 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.379 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.377 |
CYP3a4-inh | 0.521 |
CYP3a4-sub | 0.305 |
CL | 3.454 |
T12 | 0.271 |
hERG | 0.133 |
Ames | 0.105 |
ROA | 0.019 |
SkinSen | 0.962 |
Carcinogencity | 0.781 |
EI | 0.728 |
Respiratory | 0.004 |
NR-Aromatase | 0.429 |
Antiviral | Yes |
Prediction | 0.789859 |