Chemoinformaics analysis of XYLOPINE
Molecular Weight | 295.338 | nRot | 1 |
Heavy Atom Molecular Weight | 278.202 | nRig | 24 |
Exact Molecular Weight | 295.121 | nRing | 5 |
Solubility: LogS | -2.594 | nHRing | 2 |
Solubility: LogP | 3.184 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 44.9015 |
nHD | 1 | BPOL | 22.8325 |
QED | 0.878 |
Synth | 3.142 |
Natural Product Likeliness | 1.65 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.239 |
Pgp-sub | 0.136 |
HIA | 0.002 |
CACO-2 | -4.917 |
MDCK | 0.0000175 |
BBB | 0.96 |
PPB | 0.905854 |
VDSS | 2.456 |
FU | 0.0475978 |
CYP1A2-inh | 0.91 |
CYP1A2-sub | 0.778 |
CYP2c19-inh | 0.691 |
CYP2c19-sub | 0.786 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.673 |
CYP2d6-inh | 0.945 |
CYP2d6-sub | 0.942 |
CYP3a4-inh | 0.736 |
CYP3a4-sub | 0.792 |
CL | 10.122 |
T12 | 0.129 |
hERG | 0.845 |
Ames | 0.794 |
ROA | 0.717 |
SkinSen | 0.32 |
Carcinogencity | 0.262 |
EI | 0.009 |
Respiratory | 0.902 |
NR-Aromatase | 0.115 |
Antiviral | Yes |
Prediction | 0.80235 |