Chemoinformaics analysis of Mammea B/BA
Molecular Weight | 372.461 | nRot | 7 |
Heavy Atom Molecular Weight | 344.237 | nRig | 14 |
Exact Molecular Weight | 372.194 | nRing | 2 |
Solubility: LogS | -4.26 | nHRing | 1 |
Solubility: LogP | 6.108 | 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 |
Natural Product Likeliness | 1.735 |
NR-PPAR-gamma | 0.849 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.216 |
Pgp-sub | 0.018 |
HIA | 0.059 |
CACO-2 | -4.706 |
MDCK | 0.0000169 |
BBB | 0.018 |
PPB | 0.945893 |
VDSS | 1.012 |
FU | 0.0485594 |
CYP1A2-inh | 0.391 |
CYP1A2-sub | 0.48 |
CYP2c19-inh | 0.838 |
CYP2c19-sub | 0.121 |
CYP2c9-inh | 0.862 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.383 |
CYP2d6-sub | 0.223 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.071 |
CL | 11.503 |
T12 | 0.256 |
hERG | 0.005 |
Ames | 0.074 |
ROA | 0.424 |
SkinSen | 0.514 |
Carcinogencity | 0.378 |
EI | 0.063 |
Respiratory | 0.383 |
NR-Aromatase | 0.677 |
Antiviral | No |
Prediction | 0.637855 |