Chemoinformaics analysis of NAGILACTONE A
Molecular Weight | 348.395 | nRot | 1 |
Heavy Atom Molecular Weight | 324.203 | nRig | 21 |
Exact Molecular Weight | 348.157 | nRing | 4 |
Solubility: LogS | -3.572 | nHRing | 2 |
Solubility: LogP | 1.525 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 52.545 |
nHD | 2 | BPOL | 29.285 |
QED | 0.751 |
Synth | 4.758 |
Natural Product Likeliness | 2.859 |
NR-PPAR-gamma | 0.709 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.038 |
Pgp-sub | 0.705 |
HIA | 0.113 |
CACO-2 | -4.885 |
MDCK | 0.0000311 |
BBB | 0.517 |
PPB | 0.800067 |
VDSS | 0.603 |
FU | 0.224675 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.842 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.855 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.26 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.477 |
CL | 8.334 |
T12 | 0.128 |
hERG | 0.014 |
Ames | 0.022 |
ROA | 0.892 |
SkinSen | 0.055 |
Carcinogencity | 0.155 |
EI | 0.009 |
Respiratory | 0.426 |
NR-Aromatase | 0.909 |
Antiviral | No |
Prediction | 0.585118 |