Chemoinformaics analysis of Massoia lactone
Molecular Weight | 168.236 | nRot | 4 |
Heavy Atom Molecular Weight | 152.108 | nRig | 7 |
Exact Molecular Weight | 168.115 | nRing | 1 |
Solubility: LogS | -2.692 | nHRing | 1 |
Solubility: LogP | 3.081 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.9727 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.366 |
Synth | 3.342 |
Natural Product Likeliness | 2.293 |
NR-PPAR-gamma | 0.495 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.442 |
MDCK | 0.0000294 |
BBB | 0.965 |
PPB | 0.876231 |
VDSS | 1.242 |
FU | 0.149412 |
CYP1A2-inh | 0.752 |
CYP1A2-sub | 0.407 |
CYP2c19-inh | 0.416 |
CYP2c19-sub | 0.564 |
CYP2c9-inh | 0.2 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.396 |
CYP3a4-inh | 0.274 |
CYP3a4-sub | 0.24 |
CL | 10.9 |
T12 | 0.786 |
hERG | 0.007 |
Ames | 0.139 |
ROA | 0.058 |
SkinSen | 0.667 |
Carcinogencity | 0.773 |
EI | 0.847 |
Respiratory | 0.161 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.939671 |