Chemoinformaics analysis of Nigakilactone B
Molecular Weight | 392.492 | nRot | 2 |
Heavy Atom Molecular Weight | 360.236 | nRig | 22 |
Exact Molecular Weight | 392.22 | nRing | 4 |
Solubility: LogS | -3.733 | nHRing | 1 |
Solubility: LogP | 2.808 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 62.8894 |
nHD | 1 | BPOL | 39.0466 |
QED | 0.727 |
Synth | 5.281 |
Natural Product Likeliness | 3.459 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.036 |
HIA | 0.02 |
CACO-2 | -4.708 |
MDCK | 0.0000624 |
BBB | 0.858 |
PPB | 0.505768 |
VDSS | 0.603 |
FU | 0.312203 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.922 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.81 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.027 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.624 |
CYP3a4-sub | 0.506 |
CL | 13.77 |
T12 | 0.426 |
hERG | 0.151 |
Ames | 0.01 |
ROA | 0.697 |
SkinSen | 0.683 |
Carcinogencity | 0.286 |
EI | 0.045 |
Respiratory | 0.971 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.534858 |