Chemoinformaics analysis of Ineupatorolide B
Molecular Weight | 364.438 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 19 |
Exact Molecular Weight | 364.189 | nRing | 2 |
Solubility: LogS | -2.453 | nHRing | 1 |
Solubility: LogP | 2.084 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 56.8822 |
nHD | 1 | BPOL | 34.1658 |
QED | 0.598 |
Synth | 4.936 |
Natural Product Likeliness | 3.175 |
NR-PPAR-gamma | 0.575 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.104 |
Pgp-sub | 0.001 |
HIA | 0.022 |
CACO-2 | -4.627 |
MDCK | 0.0000198 |
BBB | 0.79 |
PPB | 0.73084 |
VDSS | 0.566 |
FU | 0.264018 |
CYP1A2-inh | 0.275 |
CYP1A2-sub | 0.606 |
CYP2c19-inh | 0.446 |
CYP2c19-sub | 0.545 |
CYP2c9-inh | 0.403 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.371 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.732 |
CYP3a4-sub | 0.299 |
CL | 11.232 |
T12 | 0.802 |
hERG | 0.019 |
Ames | 0.021 |
ROA | 0.577 |
SkinSen | 0.422 |
Carcinogencity | 0.559 |
EI | 0.119 |
Respiratory | 0.94 |
NR-Aromatase | 0.327 |
Antiviral | Yes |
Prediction | 0.702085 |