Chemoinformaics analysis of Delta-Jasmonic-Acid-Lactone
Molecular Weight | 168.236 | nRot | 3 |
Heavy Atom Molecular Weight | 152.108 | nRig | 8 |
Exact Molecular Weight | 168.115 | nRing | 1 |
Solubility: LogS | -2.569 | nHRing | 1 |
Solubility: LogP | 2.87 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.9727 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.478 |
Synth | 3.184 |
Natural Product Likeliness | 2.386 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.338 |
MDCK | 0.0000412 |
BBB | 0.88 |
PPB | 0.819896 |
VDSS | 1.693 |
FU | 0.197754 |
CYP1A2-inh | 0.174 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.167 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.892 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.503 |
CYP3a4-inh | 0.151 |
CYP3a4-sub | 0.214 |
CL | 11.844 |
T12 | 0.793 |
hERG | 0.011 |
Ames | 0.015 |
ROA | 0.005 |
SkinSen | 0.948 |
Carcinogencity | 0.925 |
EI | 0.829 |
Respiratory | 0.169 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.939671 |