Chemoinformaics analysis of Mammea B/AC
Molecular Weight | 358.434 | nRot | 7 |
Heavy Atom Molecular Weight | 332.226 | nRig | 14 |
Exact Molecular Weight | 358.178 | nRing | 2 |
Solubility: LogS | -4.121 | nHRing | 1 |
Solubility: LogP | 6.041 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 56.4166 |
nHD | 2 | BPOL | 29.5554 |
QED | 0.427 |
Synth | 2.922 |
Natural Product Likeliness | 1.739 |
NR-PPAR-gamma | 0.899 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.336 |
Pgp-sub | 0.057 |
HIA | 0.089 |
CACO-2 | -4.734 |
MDCK | 0.0000159 |
BBB | 0.018 |
PPB | 0.961949 |
VDSS | 0.97 |
FU | 0.0429045 |
CYP1A2-inh | 0.746 |
CYP1A2-sub | 0.553 |
CYP2c19-inh | 0.864 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.83 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.462 |
CYP2d6-sub | 0.331 |
CYP3a4-inh | 0.184 |
CYP3a4-sub | 0.069 |
CL | 9.391 |
T12 | 0.302 |
hERG | 0.009 |
Ames | 0.081 |
ROA | 0.293 |
SkinSen | 0.517 |
Carcinogencity | 0.307 |
EI | 0.065 |
Respiratory | 0.301 |
NR-Aromatase | 0.73 |
Antiviral | No |
Prediction | 0.617428 |