Chemoinformaics analysis of Pterosin Z
Molecular Weight | 232.323 | nRot | 2 |
Heavy Atom Molecular Weight | 212.163 | nRig | 11 |
Exact Molecular Weight | 232.146 | nRing | 2 |
Solubility: LogS | -4.07 | nHRing | 0 |
Solubility: LogP | 3.053 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 39.9899 |
nHD | 1 | BPOL | 20.9321 |
QED | 0.851 |
Synth | 2.755 |
Natural Product Likeliness | 1.715 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.212 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.624 |
MDCK | 0.0000173 |
BBB | 0.909 |
PPB | 0.850583 |
VDSS | 1.26 |
FU | 0.280896 |
CYP1A2-inh | 0.666 |
CYP1A2-sub | 0.854 |
CYP2c19-inh | 0.174 |
CYP2c19-sub | 0.624 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.752 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.834 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.309 |
CL | 4.838 |
T12 | 0.265 |
hERG | 0.011 |
Ames | 0.158 |
ROA | 0.114 |
SkinSen | 0.164 |
Carcinogencity | 0.07 |
EI | 0.253 |
Respiratory | 0.268 |
NR-Aromatase | 0.736 |
Antiviral | Yes |
Prediction | 0.671955 |