Chemoinformaics analysis of Smiglabrone B
Molecular Weight | 466.442 | nRot | 3 |
Heavy Atom Molecular Weight | 444.266 | nRig | 29 |
Exact Molecular Weight | 466.126 | nRing | 5 |
Solubility: LogS | -4.242 | nHRing | 2 |
Solubility: LogP | 2.602 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 9 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 63.6374 |
nHD | 5 | BPOL | 28.1466 |
QED | 0.223 |
Synth | 3.941 |
Natural Product Likeliness | 1.79 |
NR-PPAR-gamma | 0.72 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 0.921 |
HIA | 0.02 |
CACO-2 | -5.987 |
MDCK | 0.00000654 |
BBB | 0.008 |
PPB | 0.970129 |
VDSS | 0.459 |
FU | 0.0369573 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.214 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.825 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.228 |
CYP3a4-inh | 0.218 |
CYP3a4-sub | 0.697 |
CL | 10.585 |
T12 | 0.779 |
hERG | 0.033 |
Ames | 0.207 |
ROA | 0.884 |
SkinSen | 0.891 |
Carcinogencity | 0.109 |
EI | 0.86 |
Respiratory | 0.156 |
NR-Aromatase | 0.556 |
Antiviral | Yes |
Prediction | 0.908976 |