Chemoinformaics analysis of Salviadelphin
Molecular Weight | 961.764 | nRot | 16 |
Heavy Atom Molecular Weight | 920.436 | nRig | 41 |
Exact Molecular Weight | 961.188 | nRing | 6 |
Solubility: LogS | -2.945 | nHRing | 3 |
Solubility: LogP | 0.802 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 109 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 3 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 26 | No. of Arom Bond | 23 |
nHA | 23 | APOL | 118.331 |
nHD | 13 | BPOL | 59.3595 |
QED | 0.016 |
Synth | 5.771 |
Natural Product Likeliness | 1.555 |
NR-PPAR-gamma | 0.825 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.99 |
HIA | 0.958 |
CACO-2 | -7.081 |
MDCK | 0.0000391 |
BBB | 0.024 |
PPB | 0.825021 |
VDSS | 0.592 |
FU | 0.269962 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.026 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.105 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0 |
CL | 3.222 |
T12 | 0.977 |
hERG | 0.063 |
Ames | 0.554 |
ROA | 0.013 |
SkinSen | 0.831 |
Carcinogencity | 0.178 |
EI | 0.034 |
Respiratory | 0.013 |
NR-Aromatase | 0.127 |
Antiviral | Yes |
Prediction | 0.706945 |