Chemoinformaics analysis of Petasinine
Molecular Weight | 239.315 | nRot | 3 |
Heavy Atom Molecular Weight | 218.147 | nRig | 15 |
Exact Molecular Weight | 239.152 | nRing | 2 |
Solubility: LogS | -6.715 | nHRing | 2 |
Solubility: LogP | 5.384 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 13 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 39.2187 |
nHD | 1 | BPOL | 25.3813 |
QED | 0.584 |
Synth | 2.235 |
Natural Product Likeliness | -0.806 |
NR-PPAR-gamma | 0.989 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.193 |
MDCK | 0.0000398 |
BBB | 0.017 |
PPB | 1.00144 |
VDSS | 1.826 |
FU | 0.0148717 |
CYP1A2-inh | 0.996 |
CYP1A2-sub | 0.49 |
CYP2c19-inh | 0.936 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0.688 |
CYP2c9-sub | 0.767 |
CYP2d6-inh | 0.948 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.934 |
CYP3a4-sub | 0.5 |
CL | 1.635 |
T12 | 0.004 |
hERG | 0.061 |
Ames | 0.415 |
ROA | 0.141 |
SkinSen | 0.304 |
Carcinogencity | 0.248 |
EI | 0.948 |
Respiratory | 0.439 |
NR-Aromatase | 0.177 |
Antiviral | Yes |
Prediction | 0.836557 |