Chemoinformaics analysis of Mammea B/AB
Molecular Weight | 372.461 | nRot | 7 |
Heavy Atom Molecular Weight | 344.237 | nRig | 14 |
Exact Molecular Weight | 372.194 | nRing | 2 |
Solubility: LogS | -4.29 | nHRing | 1 |
Solubility: LogP | 5.994 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 59.4202 |
nHD | 2 | BPOL | 31.5618 |
QED | 0.41 |
Synth | 3.426 |
Natural Product Likeliness | 1.898 |
NR-PPAR-gamma | 0.907 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.328 |
Pgp-sub | 0.054 |
HIA | 0.059 |
CACO-2 | -4.722 |
MDCK | 0.000017 |
BBB | 0.013 |
PPB | 0.966163 |
VDSS | 1.075 |
FU | 0.0472219 |
CYP1A2-inh | 0.765 |
CYP1A2-sub | 0.77 |
CYP2c19-inh | 0.825 |
CYP2c19-sub | 0.116 |
CYP2c9-inh | 0.874 |
CYP2c9-sub | 0.872 |
CYP2d6-inh | 0.485 |
CYP2d6-sub | 0.262 |
CYP3a4-inh | 0.268 |
CYP3a4-sub | 0.156 |
CL | 9.013 |
T12 | 0.15 |
hERG | 0.008 |
Ames | 0.051 |
ROA | 0.256 |
SkinSen | 0.504 |
Carcinogencity | 0.187 |
EI | 0.062 |
Respiratory | 0.511 |
NR-Aromatase | 0.799 |
Antiviral | Yes |
Prediction | 0.648456 |