Chemoinformaics analysis of (+)-7-Isojasmonic-Acid
Molecular Weight | 959.799 | nRot | 24 |
Heavy Atom Molecular Weight | 907.383 | nRig | 32 |
Exact Molecular Weight | 959.23 | nRing | 4 |
Solubility: LogS | -2.027 | nHRing | 3 |
Solubility: LogP | -1.444 | No. of Aliphatic Rings | 2 |
Acid Count | 4 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 0 |
nHetero | 29 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 7 | No. of Arom Atom | 9 |
No. of Oxygen atom | 18 | No. of Arom Bond | 10 |
nHA | 20 | APOL | 125.709 |
nHD | 9 | BPOL | 98.6028 |
QED | 0.044 |
Synth | 6.643 |
Natural Product Likeliness | 0.565 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.883 |
HIA | 0.977 |
CACO-2 | -6.524 |
MDCK | 0.00000295 |
BBB | 0.642 |
PPB | 0.295066 |
VDSS | 0.335 |
FU | 0.569944 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.023 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.015 |
CL | 1.776 |
T12 | 0.952 |
hERG | 0.012 |
Ames | 0.022 |
ROA | 0.167 |
SkinSen | 0.076 |
Carcinogencity | 0.071 |
EI | 0.004 |
Respiratory | 0.704 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.608952 |