Chemoinformaics analysis of neophytadiene
Molecular Weight | 278.524 | nRot | 13 |
Heavy Atom Molecular Weight | 240.22 | nRig | 2 |
Exact Molecular Weight | 278.297 | nRing | 0 |
Solubility: LogS | -7.116 | nHRing | 0 |
Solubility: LogP | 8.007 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 58.7381 |
nHD | 0 | BPOL | 38.1219 |
QED | 0.313 |
Synth | 3.426 |
Natural Product Likeliness | 1.365 |
NR-PPAR-gamma | 0.074 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.154 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.628 |
MDCK | 0.00000544 |
BBB | 0.513 |
PPB | 0.98552 |
VDSS | 3.743 |
FU | 0.016661 |
CYP1A2-inh | 0.442 |
CYP1A2-sub | 0.2 |
CYP2c19-inh | 0.352 |
CYP2c19-sub | 0.557 |
CYP2c9-inh | 0.498 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.349 |
CYP3a4-sub | 0.186 |
CL | 5.58 |
T12 | 0.043 |
hERG | 0.008 |
Ames | 0.013 |
ROA | 0.01 |
SkinSen | 0.965 |
Carcinogencity | 0.082 |
EI | 0.938 |
Respiratory | 0.904 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.54801 |