Chemoinformaics analysis of budmunchiamine G
Molecular Weight | 466.799 | nRot | 12 |
Heavy Atom Molecular Weight | 408.335 | nRig | 3 |
Exact Molecular Weight | 466.461 | nRing | 1 |
Solubility: LogS | -2.233 | nHRing | 1 |
Solubility: LogP | 2.788 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 90.636 |
nHD | 2 | BPOL | 63.614 |
QED | 0.247 |
Synth | 3.083 |
Natural Product Likeliness | 2.576 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.008 |
HIA | 0.005 |
CACO-2 | -4.343 |
MDCK | 0.0000234 |
BBB | 0.992 |
PPB | 0.847298 |
VDSS | 1.302 |
FU | 0.169355 |
CYP1A2-inh | 0.587 |
CYP1A2-sub | 0.587 |
CYP2c19-inh | 0.178 |
CYP2c19-sub | 0.791 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.907 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.805 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.203 |
CL | 5.828 |
T12 | 0.769 |
hERG | 0.011 |
Ames | 0.283 |
ROA | 0.629 |
SkinSen | 0.973 |
Carcinogencity | 0.885 |
EI | 0.992 |
Respiratory | 0.95 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.630445 |