Chemoinformaics analysis of Mono-O-acetylvallaroside
Molecular Weight | 576.727 | nRot | 5 |
Heavy Atom Molecular Weight | 528.343 | nRig | 32 |
Exact Molecular Weight | 576.33 | nRing | 6 |
Solubility: LogS | -4.642 | nHRing | 2 |
Solubility: LogP | 3.343 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 92.6641 |
nHD | 2 | BPOL | 58.5699 |
QED | 0.339 |
Synth | 5.26 |
Natural Product Likeliness | 2.639 |
NR-PPAR-gamma | 0.184 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.71 |
Pgp-sub | 0.021 |
HIA | 0.815 |
CACO-2 | -5.012 |
MDCK | 0.0000566 |
BBB | 0.513 |
PPB | 0.962677 |
VDSS | 1.708 |
FU | 0.0372027 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.561 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.527 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.098 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.34 |
CYP3a4-inh | 0.129 |
CYP3a4-sub | 0.405 |
CL | 9.42 |
T12 | 0.042 |
hERG | 0.328 |
Ames | 0.032 |
ROA | 0.985 |
SkinSen | 0.051 |
Carcinogencity | 0.056 |
EI | 0.005 |
Respiratory | 0.949 |
NR-Aromatase | 0.741 |
Antiviral | Yes |
Prediction | 0.713213 |