Chemoinformaics analysis of epi-Tulipinolide diepoxide
Molecular Weight | 322.357 | nRot | 1 |
Heavy Atom Molecular Weight | 300.181 | nRig | 21 |
Exact Molecular Weight | 322.142 | nRing | 4 |
Solubility: LogS | -3.088 | nHRing | 3 |
Solubility: LogP | 1.489 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 17 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 47.8714 |
nHD | 0 | BPOL | 30.7506 |
QED | 0.414 |
Synth | 5.135 |
Natural Product Likeliness | 3.583 |
NR-PPAR-gamma | 0.739 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -5.081 |
MDCK | 0.0000375 |
BBB | 0.188 |
PPB | 0.461744 |
VDSS | 1.523 |
FU | 0.44396 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.109 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.351 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0.118 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.31 |
CYP3a4-sub | 0.272 |
CL | 3.851 |
T12 | 0.81 |
hERG | 0.083 |
Ames | 0.519 |
ROA | 0.326 |
SkinSen | 0.859 |
Carcinogencity | 0.127 |
EI | 0.394 |
Respiratory | 0.961 |
NR-Aromatase | 0.85 |
Antiviral | Yes |
Prediction | 0.788437 |