Chemoinformaics analysis of Pterosin I
Molecular Weight | 246.35 | nRot | 3 |
Heavy Atom Molecular Weight | 224.174 | nRig | 11 |
Exact Molecular Weight | 246.162 | nRing | 2 |
Solubility: LogS | -5.021 | nHRing | 0 |
Solubility: LogP | 3.632 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 42.9934 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.818 |
Synth | 2.707 |
Natural Product Likeliness | 1.385 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.552 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.727 |
MDCK | 0.0000214 |
BBB | 0.881 |
PPB | 0.904945 |
VDSS | 1.142 |
FU | 0.150687 |
CYP1A2-inh | 0.438 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.328 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.127 |
CYP2c9-sub | 0.777 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.875 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.375 |
CL | 3.614 |
T12 | 0.122 |
hERG | 0.012 |
Ames | 0.196 |
ROA | 0.065 |
SkinSen | 0.188 |
Carcinogencity | 0.167 |
EI | 0.117 |
Respiratory | 0.331 |
NR-Aromatase | 0.818 |
Antiviral | Yes |
Prediction | 0.674395 |