Chemoinformaics analysis of Dalspinosin
Molecular Weight | 344.319 | nRot | 4 |
Heavy Atom Molecular Weight | 328.191 | nRig | 18 |
Exact Molecular Weight | 344.09 | nRing | 3 |
Solubility: LogS | -3.722 | nHRing | 1 |
Solubility: LogP | 2.569 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 46.3427 |
nHD | 2 | BPOL | 23.8633 |
QED | 0.751 |
Synth | 2.401 |
Natural Product Likeliness | 1.199 |
NR-PPAR-gamma | 0.944 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.238 |
Pgp-sub | 0.08 |
HIA | 0.016 |
CACO-2 | -4.829 |
MDCK | 0.0000192 |
BBB | 0.01 |
PPB | 0.901993 |
VDSS | 0.611 |
FU | 0.14154 |
CYP1A2-inh | 0.834 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.522 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.804 |
CYP2c9-sub | 0.847 |
CYP2d6-inh | 0.6 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.508 |
CYP3a4-sub | 0.26 |
CL | 4.427 |
T12 | 0.812 |
hERG | 0.077 |
Ames | 0.095 |
ROA | 0.325 |
SkinSen | 0.822 |
Carcinogencity | 0.082 |
EI | 0.488 |
Respiratory | 0.318 |
NR-Aromatase | 0.792 |
Antiviral | Yes |
Prediction | 0.871834 |