Chemoinformaics analysis of Nigakilactones F
Molecular Weight | 408.491 | nRot | 2 |
Heavy Atom Molecular Weight | 376.235 | nRig | 22 |
Exact Molecular Weight | 408.215 | nRing | 4 |
Solubility: LogS | -3.197 | nHRing | 1 |
Solubility: LogP | 1.193 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 63.6914 |
nHD | 2 | BPOL | 39.0466 |
QED | 0.667 |
Synth | 5.264 |
Natural Product Likeliness | 3.57 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.133 |
HIA | 0.127 |
CACO-2 | -4.761 |
MDCK | 0.0000341 |
BBB | 0.981 |
PPB | 0.663149 |
VDSS | 1.106 |
FU | 0.34805 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.435 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.856 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.254 |
CYP3a4-sub | 0.561 |
CL | 8.747 |
T12 | 0.096 |
hERG | 0.028 |
Ames | 0.011 |
ROA | 0.271 |
SkinSen | 0.075 |
Carcinogencity | 0.029 |
EI | 0.007 |
Respiratory | 0.485 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.641021 |