Chemoinformaics analysis of Tuberonoid B
Molecular Weight | 1049.21 | nRot | 14 |
Heavy Atom Molecular Weight | 964.539 | nRig | 48 |
Exact Molecular Weight | 1048.55 | nRing | 9 |
Solubility: LogS | -1.662 | nHRing | 5 |
Solubility: LogP | -1.171 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 157 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 51 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 158.825 |
nHD | 13 | BPOL | 99.8934 |
QED | 0.084 |
Synth | 6.808 |
Natural Product Likeliness | 1.848 |
NR-PPAR-gamma | 0.092 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.973 |
Pgp-sub | 0.217 |
HIA | 1 |
CACO-2 | -6.045 |
MDCK | 0.000713888 |
BBB | 0.107 |
PPB | 0.402542 |
VDSS | -0.175 |
FU | 0.0964572 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.041 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.018 |
CL | 0.293 |
T12 | 0.043 |
hERG | 0.053 |
Ames | 0.07 |
ROA | 0.882 |
SkinSen | 0.003 |
Carcinogencity | 0.017 |
EI | 0.001 |
Respiratory | 0.028 |
NR-Aromatase | 0.415 |
Antiviral | Yes |
Prediction | 0.859782 |