Chemoinformaics analysis of epi-Tulipinolide
Molecular Weight | 290.359 | nRot | 1 |
Heavy Atom Molecular Weight | 268.183 | nRig | 17 |
Exact Molecular Weight | 290.152 | nRing | 2 |
Solubility: LogS | -3.531 | nHRing | 1 |
Solubility: LogP | 2.312 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 46.2674 |
nHD | 0 | BPOL | 27.2786 |
QED | 0.423 |
Synth | 4.421 |
Natural Product Likeliness | 3.305 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0 |
HIA | 0.769 |
CACO-2 | -4.695 |
MDCK | 0.0000456 |
BBB | 0.169 |
PPB | 0.87528 |
VDSS | 0.732 |
FU | 0.101949 |
CYP1A2-inh | 0.241 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.447 |
CYP2c19-sub | 0.252 |
CYP2c9-inh | 0.464 |
CYP2c9-sub | 0.19 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.395 |
CYP3a4-sub | 0.193 |
CL | 3.654 |
T12 | 0.747 |
hERG | 0.004 |
Ames | 0.182 |
ROA | 0.337 |
SkinSen | 0.753 |
Carcinogencity | 0.028 |
EI | 0.092 |
Respiratory | 0.883 |
NR-Aromatase | 0.848 |
Antiviral | Yes |
Prediction | 0.734118 |