Chemoinformaics analysis of Acemannanan
Molecular Weight | 1691.48 | nRot | 32 |
Heavy Atom Molecular Weight | 1590.68 | nRig | 57 |
Exact Molecular Weight | 1690.54 | nRing | 8 |
Solubility: LogS | 0.211 | nHRing | 8 |
Solubility: LogP | -4.63 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 216 | No. of Aliphatic Hetero Cycles | 8 |
No. of Heavy Atom | 116 | No. of Aromatic Carbocycles | 0 |
nHetero | 50 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 100 | No. of Saturated Hetero Cycles | 8 |
No. of Carbon atom | 66 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 49 | No. of Arom Bond | 0 |
nHA | 49 | APOL | 217.297 |
nHD | 16 | BPOL | 151.235 |
QED | 0.022 |
Synth | 7.881 |
Natural Product Likeliness | 0.487 |
NR-PPAR-gamma | 0.168 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.893 |
MDCK | 0.0454459 |
BBB | 0.375 |
PPB | -0.20265 |
VDSS | -0.47 |
FU | 0.448507 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.019 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.004 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0 |
CL | -2.585 |
T12 | 0.031 |
hERG | 0.001 |
Ames | 0.024 |
ROA | 0.945 |
SkinSen | 0 |
Carcinogencity | 0.013 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.794698 |