Chemoinformaics analysis of SAMBACOSIDE-A
Molecular Weight | 1363.32 | nRot | 25 |
Heavy Atom Molecular Weight | 1276.64 | nRig | 50 |
Exact Molecular Weight | 1362.5 | nRing | 7 |
Solubility: LogS | -0.945 | nHRing | 6 |
Solubility: LogP | -0.055 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 181 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 95 | No. of Aromatic Carbocycles | 0 |
nHetero | 34 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 61 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 34 | No. of Arom Bond | 0 |
nHA | 34 | APOL | 186.482 |
nHD | 13 | BPOL | 117.524 |
QED | 0.023 |
Synth | 7.737 |
Natural Product Likeliness | 1.055 |
NR-PPAR-gamma | 0.025 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.296 |
MDCK | 0.00178788 |
BBB | 0.23 |
PPB | 0.462951 |
VDSS | 0.239 |
FU | 0.109475 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.006 |
CYP3a4-inh | 0.367 |
CYP3a4-sub | 0.204 |
CL | 1.029 |
T12 | 0.039 |
hERG | 0 |
Ames | 0.344 |
ROA | 0.289 |
SkinSen | 0.001 |
Carcinogencity | 0.928 |
EI | 0.001 |
Respiratory | 0.478 |
NR-Aromatase | 0.043 |
Antiviral | Yes |
Prediction | 0.763965 |