Chemoinformaics analysis of Saussureolide
Molecular Weight | 298.335 | nRot | 1 |
Heavy Atom Molecular Weight | 276.159 | nRig | 17 |
Exact Molecular Weight | 298.142 | nRing | 3 |
Solubility: LogS | -1.493 | nHRing | 1 |
Solubility: LogP | 0.433 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 44.5314 |
nHD | 4 | BPOL | 24.6746 |
QED | 0.373 |
Synth | 4.996 |
Natural Product Likeliness | 3.586 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.221 |
HIA | 0.63 |
CACO-2 | -5.464 |
MDCK | 0.000199835 |
BBB | 0.344 |
PPB | 0.323054 |
VDSS | 0.466 |
FU | 0.696784 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.261 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.126 |
CL | 4.568 |
T12 | 0.788 |
hERG | 0.062 |
Ames | 0.024 |
ROA | 0.806 |
SkinSen | 0.157 |
Carcinogencity | 0.251 |
EI | 0.058 |
Respiratory | 0.902 |
NR-Aromatase | 0.613 |
Antiviral | Yes |
Prediction | 0.844778 |