Chemoinformaics analysis of Psilostachyin B
Molecular Weight | 262.305 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 19 |
Exact Molecular Weight | 262.121 | nRing | 3 |
Solubility: LogS | -3.738 | nHRing | 2 |
Solubility: LogP | 2.131 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 40.2603 |
nHD | 0 | BPOL | 23.2657 |
QED | 0.382 |
Synth | 4.427 |
Natural Product Likeliness | 3.251 |
NR-PPAR-gamma | 0.726 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.717 |
MDCK | 0.0000264 |
BBB | 0.15 |
PPB | 0.728503 |
VDSS | 1.397 |
FU | 0.186464 |
CYP1A2-inh | 0.734 |
CYP1A2-sub | 0.204 |
CYP2c19-inh | 0.764 |
CYP2c19-sub | 0.359 |
CYP2c9-inh | 0.302 |
CYP2c9-sub | 0.186 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.433 |
CYP3a4-sub | 0.261 |
CL | 11.653 |
T12 | 0.726 |
hERG | 0.013 |
Ames | 0.124 |
ROA | 0.389 |
SkinSen | 0.912 |
Carcinogencity | 0.814 |
EI | 0.237 |
Respiratory | 0.754 |
NR-Aromatase | 0.203 |
Antiviral | Yes |
Prediction | 0.705766 |