Chemoinformaics analysis of Bombamalone C
Molecular Weight | 260.289 | nRot | 2 |
Heavy Atom Molecular Weight | 244.161 | nRig | 12 |
Exact Molecular Weight | 260.105 | nRing | 2 |
Solubility: LogS | -3.366 | nHRing | 0 |
Solubility: LogP | 3.514 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 38.9267 |
nHD | 1 | BPOL | 19.5233 |
QED | 0.724 |
Synth | 2.878 |
Natural Product Likeliness | 1.577 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.015 |
CACO-2 | -4.963 |
MDCK | 0.0000118 |
BBB | 0.01 |
PPB | 0.953913 |
VDSS | 0.624 |
FU | 0.100365 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.095 |
CYP2c19-sub | 0.135 |
CYP2c9-inh | 0.561 |
CYP2c9-sub | 0.659 |
CYP2d6-inh | 0.541 |
CYP2d6-sub | 0.446 |
CYP3a4-inh | 0.154 |
CYP3a4-sub | 0.178 |
CL | 13.001 |
T12 | 0.741 |
hERG | 0.025 |
Ames | 0.472 |
ROA | 0.544 |
SkinSen | 0.954 |
Carcinogencity | 0.141 |
EI | 0.937 |
Respiratory | 0.46 |
NR-Aromatase | 0.731 |
Antiviral | Yes |
Prediction | 0.614335 |