Chemoinformaics analysis of puberanine
Molecular Weight | 600.709 | nRot | 7 |
Heavy Atom Molecular Weight | 556.357 | nRig | 32 |
Exact Molecular Weight | 600.305 | nRing | 7 |
Solubility: LogS | -3.661 | nHRing | 1 |
Solubility: LogP | 1.767 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 92.1969 |
nHD | 4 | BPOL | 55.1011 |
QED | 0.338 |
Synth | 7.25 |
Natural Product Likeliness | 2.191 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.832 |
Pgp-sub | 0.999 |
HIA | 0.924 |
CACO-2 | -5.743 |
MDCK | 0.0000441 |
BBB | 0.178 |
PPB | 0.245337 |
VDSS | 0.802 |
FU | 0.480798 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.358 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.196 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.607 |
CL | 3.864 |
T12 | 0.216 |
hERG | 0.157 |
Ames | 0.045 |
ROA | 0.073 |
SkinSen | 0.619 |
Carcinogencity | 0.568 |
EI | 0.013 |
Respiratory | 0.994 |
NR-Aromatase | 0.861 |
Antiviral | Yes |
Prediction | 0.862953 |