Chemoinformaics analysis of Sarmentocymarin
Molecular Weight | 534.69 | nRot | 4 |
Heavy Atom Molecular Weight | 488.322 | nRig | 31 |
Exact Molecular Weight | 534.319 | nRing | 6 |
Solubility: LogS | -4.178 | nHRing | 2 |
Solubility: LogP | 2.639 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 87.1885 |
nHD | 3 | BPOL | 53.9595 |
QED | 0.426 |
Synth | 5.377 |
Natural Product Likeliness | 2.723 |
NR-PPAR-gamma | 0.395 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.039 |
HIA | 0.055 |
CACO-2 | -4.905 |
MDCK | 0.000061 |
BBB | 0.446 |
PPB | 0.941371 |
VDSS | 1.702 |
FU | 0.044561 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.822 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.783 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.188 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.458 |
CYP3a4-inh | 0.095 |
CYP3a4-sub | 0.489 |
CL | 20.354 |
T12 | 0.058 |
hERG | 0.141 |
Ames | 0.035 |
ROA | 0.992 |
SkinSen | 0.207 |
Carcinogencity | 0.069 |
EI | 0.006 |
Respiratory | 0.868 |
NR-Aromatase | 0.841 |
Antiviral | Yes |
Prediction | 0.684368 |