Chemoinformaics analysis of BALANITESIN
Molecular Weight | 1283.42 | nRot | 17 |
Heavy Atom Molecular Weight | 1184.63 | nRig | 60 |
Exact Molecular Weight | 1282.62 | nRing | 11 |
Solubility: LogS | -0.699 | nHRing | 7 |
Solubility: LogP | -1.837 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 187 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 89 | No. of Aromatic Carbocycles | 0 |
nHetero | 29 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 98 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 60 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 29 | No. of Arom Bond | 0 |
nHA | 29 | APOL | 188.804 |
nHD | 16 | BPOL | 120.882 |
QED | 0.061 |
Synth | 7.586 |
Natural Product Likeliness | 1.921 |
NR-PPAR-gamma | 0.308 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.556 |
Pgp-sub | 0.061 |
HIA | 1 |
CACO-2 | -6.169 |
MDCK | 0.000707297 |
BBB | 0.099 |
PPB | 0.342906 |
VDSS | -0.832 |
FU | 0.11503 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.027 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.001 |
CL | -0.452 |
T12 | 0.015 |
hERG | 0.008 |
Ames | 0.054 |
ROA | 0.942 |
SkinSen | 0 |
Carcinogencity | 0.043 |
EI | 0.001 |
Respiratory | 0.003 |
NR-Aromatase | 0.595 |
Antiviral | Yes |
Prediction | 0.878762 |