Chemoinformaics analysis of Eupqtoranolide
Molecular Weight | 1209.42 | nRot | 32 |
Heavy Atom Molecular Weight | 1124.75 | nRig | 42 |
Exact Molecular Weight | 1208.65 | nRing | 6 |
Solubility: LogS | -3.315 | nHRing | 4 |
Solubility: LogP | 1.576 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 171 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 87 | No. of Aromatic Carbocycles | 2 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 59 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 16 | No. of Arom Atom | 20 |
No. of Oxygen atom | 12 | No. of Arom Bond | 21 |
nHA | 14 | APOL | 181.765 |
nHD | 15 | BPOL | 102.069 |
QED | 0.015 |
Synth | 5.899 |
Natural Product Likeliness | 0.05 |
NR-PPAR-gamma | 0.218 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.832 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.518 |
MDCK | 0.00000236 |
BBB | 0.005 |
PPB | 0.621026 |
VDSS | 0.45 |
FU | 0.296145 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.025 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.024 |
CYP2c9-inh | 0.101 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.348 |
CYP3a4-sub | 0.005 |
CL | 1.442 |
T12 | 0.628 |
hERG | 0.025 |
Ames | 0.005 |
ROA | 0.998 |
SkinSen | 0.029 |
Carcinogencity | 0.002 |
EI | 0.001 |
Respiratory | 0.002 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.836324 |