Chemoinformaics analysis of Smiglabranol
Molecular Weight | 454.472 | nRot | 10 |
Heavy Atom Molecular Weight | 424.232 | nRig | 15 |
Exact Molecular Weight | 454.184 | nRing | 2 |
Solubility: LogS | -3.278 | nHRing | 1 |
Solubility: LogP | 2.621 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 64.7638 |
nHD | 4 | BPOL | 37.9082 |
QED | 0.377 |
Synth | 3.85 |
Natural Product Likeliness | 1.1 |
NR-PPAR-gamma | 0.749 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.085 |
HIA | 0.919 |
CACO-2 | -5.804 |
MDCK | 0.0001375 |
BBB | 0.335 |
PPB | 0.810668 |
VDSS | 0.267 |
FU | 0.05185 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.789 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.016 |
CL | 1.843 |
T12 | 0.681 |
hERG | 0.034 |
Ames | 0.005 |
ROA | 0.004 |
SkinSen | 0.057 |
Carcinogencity | 0.072 |
EI | 0.012 |
Respiratory | 0.015 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.710524 |