Chemoinformaics analysis of Nigakilactone F
Molecular Weight | 408.491 | nRot | 2 |
Heavy Atom Molecular Weight | 376.235 | nRig | 22 |
Exact Molecular Weight | 408.215 | nRing | 4 |
Solubility: LogS | -3.448 | nHRing | 1 |
Solubility: LogP | 1.8 | 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 | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.676 |
HIA | 0.014 |
CACO-2 | -4.825 |
MDCK | 0.0000459 |
BBB | 0.773 |
PPB | 0.472863 |
VDSS | 0.747 |
FU | 0.374496 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.848 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.745 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.031 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.512 |
CYP3a4-sub | 0.46 |
CL | 5.943 |
T12 | 0.621 |
hERG | 0.198 |
Ames | 0.009 |
ROA | 0.543 |
SkinSen | 0.534 |
Carcinogencity | 0.028 |
EI | 0.042 |
Respiratory | 0.957 |
NR-Aromatase | 0.066 |
Antiviral | Yes |
Prediction | 0.641021 |