Chemoinformaics analysis of jasmonic-acid
Molecular Weight | 356.374 | nRot | 3 |
Heavy Atom Molecular Weight | 336.214 | nRig | 2 |
Exact Molecular Weight | 356.126 | nRing | 3 |
Solubility: LogS | -0.593 | nHRing | 1 |
Solubility: LogP | 1.413 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | 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 | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 51.5479 |
nHD | 4 | BPOL | 22.6681 |
QED | 0.63 |
Synth | 3.882 |
Natural Product Likeliness | 2.811 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.282 |
MDCK | 0.0000259 |
BBB | 0.984 |
PPB | 0.470745 |
VDSS | 1.008 |
FU | 0.486334 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.26 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.775 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.715 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.184 |
CYP3a4-sub | 0.27 |
CL | 5.805 |
T12 | 0.626 |
hERG | 0.007 |
Ames | 0.006 |
ROA | 0.009 |
SkinSen | 0.502 |
Carcinogencity | 0.164 |
EI | 0.995 |
Respiratory | 0.011 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.769494 |