Chemoinformaics analysis of PSEUDOSEMIGLABRIN
Molecular Weight | 392.407 | nRot | 2 |
Heavy Atom Molecular Weight | 372.247 | nRig | 27 |
Exact Molecular Weight | 392.126 | nRing | 5 |
Solubility: LogS | -4.504 | nHRing | 3 |
Solubility: LogP | 4.185 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 56.5579 |
nHD | 0 | BPOL | 28.7441 |
QED | 0.614 |
Synth | 3.773 |
Natural Product Likeliness | 1.928 |
NR-PPAR-gamma | 0.196 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.725 |
MDCK | 0.0000436 |
BBB | 0.048 |
PPB | 0.890338 |
VDSS | 1.58 |
FU | 0.0808523 |
CYP1A2-inh | 0.121 |
CYP1A2-sub | 0.213 |
CYP2c19-inh | 0.329 |
CYP2c19-sub | 0.337 |
CYP2c9-inh | 0.48 |
CYP2c9-sub | 0.473 |
CYP2d6-inh | 0.307 |
CYP2d6-sub | 0.319 |
CYP3a4-inh | 0.152 |
CYP3a4-sub | 0.228 |
CL | 1.647 |
T12 | 0.087 |
hERG | 0.012 |
Ames | 0.8 |
ROA | 0.823 |
SkinSen | 0.071 |
Carcinogencity | 0.787 |
EI | 0.054 |
Respiratory | 0.328 |
NR-Aromatase | 0.968 |
Antiviral | Yes |
Prediction | 0.921866 |