Chemoinformaics analysis of Balsaminone B
Molecular Weight | 506.463 | nRot | 4 |
Heavy Atom Molecular Weight | 484.287 | nRig | 33 |
Exact Molecular Weight | 506.121 | nRing | 6 |
Solubility: LogS | -4.574 | nHRing | 2 |
Solubility: LogP | 2.796 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 19 |
No. of Oxygen atom | 10 | No. of Arom Bond | 21 |
nHA | 10 | APOL | 67.7794 |
nHD | 4 | BPOL | 30.7506 |
QED | 0.282 |
Synth | 4.013 |
Natural Product Likeliness | 1.544 |
NR-PPAR-gamma | 0.772 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.902 |
Pgp-sub | 0.243 |
HIA | 0.737 |
CACO-2 | -5.566 |
MDCK | 0.0000234 |
BBB | 0.088 |
PPB | 0.813362 |
VDSS | 0.663 |
FU | 0.114503 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.146 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.231 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.18 |
CYP3a4-inh | 0.099 |
CYP3a4-sub | 0.109 |
CL | 2.682 |
T12 | 0.065 |
hERG | 0.007 |
Ames | 0.863 |
ROA | 0.056 |
SkinSen | 0.076 |
Carcinogencity | 0.95 |
EI | 0.012 |
Respiratory | 0.013 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.743152 |