Chemoinformaics analysis of (-)-JASMONIC-ACID
Molecular Weight | 210.273 | nRot | 5 |
Heavy Atom Molecular Weight | 192.129 | nRig | 8 |
Exact Molecular Weight | 210.126 | nRing | 1 |
Solubility: LogS | -1.906 | nHRing | 0 |
Solubility: LogP | 2.142 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 34.4483 |
nHD | 1 | BPOL | 19.7937 |
QED | 0.709 |
Synth | 3.473 |
Natural Product Likeliness | 2.161 |
NR-PPAR-gamma | 0.636 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.523 |
MDCK | 0.0000155 |
BBB | 0.235 |
PPB | 0.848561 |
VDSS | 0.275 |
FU | 0.130122 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.402 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.137 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.297 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.079 |
CL | 14.2 |
T12 | 0.874 |
hERG | 0.004 |
Ames | 0.01 |
ROA | 0.042 |
SkinSen | 0.078 |
Carcinogencity | 0.65 |
EI | 0.737 |
Respiratory | 0.068 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.579416 |