Chemoinformaics analysis of Bipindogenin
Molecular Weight | 406.519 | nRot | 1 |
Heavy Atom Molecular Weight | 372.247 | nRig | 25 |
Exact Molecular Weight | 406.236 | nRing | 5 |
Solubility: LogS | -3.098 | nHRing | 1 |
Solubility: LogP | 1.527 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 65.893 |
nHD | 4 | BPOL | 36.713 |
QED | 0.49 |
Synth | 5.079 |
Natural Product Likeliness | 2.64 |
NR-PPAR-gamma | 0.368 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.999 |
HIA | 0.145 |
CACO-2 | -5.896 |
MDCK | 0.0000137 |
BBB | 0.49 |
PPB | 0.799386 |
VDSS | 0.876 |
FU | 0.178867 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.834 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.412 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.133 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.471 |
CYP3a4-sub | 0.175 |
CL | 8.571 |
T12 | 0.398 |
hERG | 0.06 |
Ames | 0.01 |
ROA | 0.877 |
SkinSen | 0.241 |
Carcinogencity | 0.937 |
EI | 0.05 |
Respiratory | 0.971 |
NR-Aromatase | 0.914 |
Antiviral | Yes |
Prediction | 0.690585 |