Chemoinformaics analysis of Bovolide
Molecular Weight | 180.247 | nRot | 3 |
Heavy Atom Molecular Weight | 164.119 | nRig | 1 |
Exact Molecular Weight | 180.115 | nRing | 1 |
Solubility: LogS | -1.963 | nHRing | 1 |
Solubility: LogP | 2.333 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.6427 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.428 |
Synth | 1.794 |
Natural Product Likeliness | 0.13 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.009 |
HIA | 0.003 |
CACO-2 | -4.228 |
MDCK | 0.0000335 |
BBB | 0.979 |
PPB | 0.651997 |
VDSS | 0.581 |
FU | 0.5121 |
CYP1A2-inh | 0.961 |
CYP1A2-sub | 0.519 |
CYP2c19-inh | 0.54 |
CYP2c19-sub | 0.654 |
CYP2c9-inh | 0.148 |
CYP2c9-sub | 0.318 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.242 |
CL | 11.744 |
T12 | 0.819 |
hERG | 0.055 |
Ames | 0.006 |
ROA | 0.034 |
SkinSen | 0.758 |
Carcinogencity | 0.152 |
EI | 0.981 |
Respiratory | 0.115 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.711942 |