Chemoinformaics analysis of Smiglabrone A
Molecular Weight | 496.468 | nRot | 4 |
Heavy Atom Molecular Weight | 472.276 | nRig | 29 |
Exact Molecular Weight | 496.137 | nRing | 5 |
Solubility: LogS | -3.929 | nHRing | 2 |
Solubility: LogP | 2.608 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 10 | No. of Arom Bond | 18 |
nHA | 10 | APOL | 67.443 |
nHD | 5 | BPOL | 31.889 |
QED | 0.207 |
Synth | 4.004 |
Natural Product Likeliness | 1.733 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.025 |
Pgp-sub | 0.5 |
HIA | 0.079 |
CACO-2 | -5.762 |
MDCK | 0.00000686 |
BBB | 0.007 |
PPB | 0.927031 |
VDSS | 0.465 |
FU | 0.0875321 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.655 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.137 |
CYP2c9-inh | 0.582 |
CYP2c9-sub | 0.884 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.24 |
CYP3a4-inh | 0.195 |
CYP3a4-sub | 0.888 |
CL | 12.327 |
T12 | 0.714 |
hERG | 0.027 |
Ames | 0.059 |
ROA | 0.79 |
SkinSen | 0.909 |
Carcinogencity | 0.046 |
EI | 0.753 |
Respiratory | 0.144 |
NR-Aromatase | 0.508 |
Antiviral | Yes |
Prediction | 0.910092 |