Chemoinformaics analysis of Vallarosolanoside
Molecular Weight | 592.726 | nRot | 5 |
Heavy Atom Molecular Weight | 544.342 | nRig | 32 |
Exact Molecular Weight | 592.325 | nRing | 6 |
Solubility: LogS | -3.966 | nHRing | 2 |
Solubility: LogP | 2.725 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | 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 | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 93.4661 |
nHD | 3 | BPOL | 58.5699 |
QED | 0.295 |
Synth | 5.413 |
Natural Product Likeliness | 2.682 |
NR-PPAR-gamma | 0.433 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.317 |
Pgp-sub | 0.294 |
HIA | 0.924 |
CACO-2 | -5.176 |
MDCK | 0.0000541 |
BBB | 0.251 |
PPB | 0.932128 |
VDSS | 1.28 |
FU | 0.062571 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.171 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.626 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.101 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.268 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.383 |
CL | 5.388 |
T12 | 0.063 |
hERG | 0.07 |
Ames | 0.039 |
ROA | 0.983 |
SkinSen | 0.022 |
Carcinogencity | 0.053 |
EI | 0.005 |
Respiratory | 0.554 |
NR-Aromatase | 0.837 |
Antiviral | Yes |
Prediction | 0.771255 |