Chemoinformaics analysis of balanitin 2
Molecular Weight | 1047.19 | nRot | 11 |
Heavy Atom Molecular Weight | 964.539 | nRig | 54 |
Exact Molecular Weight | 1046.53 | nRing | 10 |
Solubility: LogS | -3.116 | nHRing | 6 |
Solubility: LogP | 1.388 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 155 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 51 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 157.491 |
nHD | 12 | BPOL | 99.623 |
QED | 0.1 |
Synth | 7.175 |
Natural Product Likeliness | 2.2 |
NR-PPAR-gamma | 0.068 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.014 |
Pgp-sub | 0.983 |
HIA | 1 |
CACO-2 | -6.391 |
MDCK | 0.000397868 |
BBB | 0.065 |
PPB | 0.57971 |
VDSS | -0.074 |
FU | 0.145976 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.143 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.002 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.052 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.003 |
CL | 0.407 |
T12 | 0.8 |
hERG | 0.717 |
Ames | 0.088 |
ROA | 0.135 |
SkinSen | 0.932 |
Carcinogencity | 0.212 |
EI | 0.007 |
Respiratory | 0.977 |
NR-Aromatase | 0.547 |
Antiviral | Yes |
Prediction | 0.867149 |