Chemoinformaics analysis of Xyloccensin A
Molecular Weight | 670.796 | nRot | 9 |
Heavy Atom Molecular Weight | 620.396 | nRig | 31 |
Exact Molecular Weight | 670.335 | nRing | 6 |
Solubility: LogS | -5.2 | nHRing | 4 |
Solubility: LogP | 4.653 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 11 | No. of Arom Bond | 5 |
nHA | 11 | APOL | 103.952 |
nHD | 1 | BPOL | 64.0483 |
QED | 0.264 |
Synth | 6.813 |
Natural Product Likeliness | 2.204 |
NR-PPAR-gamma | 0.919 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.004 |
HIA | 0.035 |
CACO-2 | -5.153 |
MDCK | 0.0000209 |
BBB | 0.965 |
PPB | 0.92922 |
VDSS | 2.283 |
FU | 0.0611557 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.241 |
CYP2c19-inh | 0.252 |
CYP2c19-sub | 0.794 |
CYP2c9-inh | 0.741 |
CYP2c9-sub | 0.015 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.877 |
CYP3a4-sub | 0.907 |
CL | 13.541 |
T12 | 0.021 |
hERG | 0.25 |
Ames | 0.023 |
ROA | 0.992 |
SkinSen | 0.02 |
Carcinogencity | 0.212 |
EI | 0.009 |
Respiratory | 0.98 |
NR-Aromatase | 0.842 |
Antiviral | Yes |
Prediction | 0.878479 |