Chemoinformaics analysis of SYLVESTROSIDE III DIMETHYL ACETAL
Molecular Weight | 630.64 | nRot | 11 |
Heavy Atom Molecular Weight | 588.304 | nRig | 25 |
Exact Molecular Weight | 630.252 | nRing | 4 |
Solubility: LogS | -1.025 | nHRing | 3 |
Solubility: LogP | -0.334 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 88.4653 |
nHD | 5 | BPOL | 57.7587 |
QED | 0.106 |
Synth | 5.678 |
Natural Product Likeliness | 2.494 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.476 |
HIA | 0.962 |
CACO-2 | -5.791 |
MDCK | 0.000228047 |
BBB | 0.408 |
PPB | 0.309137 |
VDSS | 0.502 |
FU | 0.376244 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.64 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.151 |
CYP3a4-sub | 0.465 |
CL | 1.493 |
T12 | 0.246 |
hERG | 0.02 |
Ames | 0.183 |
ROA | 0.697 |
SkinSen | 0.02 |
Carcinogencity | 0.974 |
EI | 0.006 |
Respiratory | 0.921 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.695825 |