Chemoinformaics analysis of Bombamalone B
Molecular Weight | 312.321 | nRot | 0 |
Heavy Atom Molecular Weight | 296.193 | nRig | 21 |
Exact Molecular Weight | 312.1 | nRing | 4 |
Solubility: LogS | -3.833 | nHRing | 2 |
Solubility: LogP | 2.456 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 44.7387 |
nHD | 1 | BPOL | 21.2593 |
QED | 0.745 |
Synth | 4.274 |
Natural Product Likeliness | 2.48 |
NR-PPAR-gamma | 0.163 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.174 |
Pgp-sub | 0.003 |
HIA | 0.022 |
CACO-2 | -4.84 |
MDCK | 0.000024 |
BBB | 0.134 |
PPB | 0.894383 |
VDSS | 1.294 |
FU | 0.1345 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.423 |
CYP2c19-inh | 0.758 |
CYP2c19-sub | 0.214 |
CYP2c9-inh | 0.674 |
CYP2c9-sub | 0.193 |
CYP2d6-inh | 0.867 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.742 |
CYP3a4-sub | 0.394 |
CL | 4.032 |
T12 | 0.232 |
hERG | 0.038 |
Ames | 0.134 |
ROA | 0.808 |
SkinSen | 0.187 |
Carcinogencity | 0.981 |
EI | 0.017 |
Respiratory | 0.964 |
NR-Aromatase | 0.522 |
Antiviral | Yes |
Prediction | 0.759024 |