Chemoinformaics analysis of Jatrophalactone
Molecular Weight | 346.423 | nRot | 2 |
Heavy Atom Molecular Weight | 320.215 | nRig | 21 |
Exact Molecular Weight | 346.178 | nRing | 4 |
Solubility: LogS | -3.593 | nHRing | 1 |
Solubility: LogP | 2.3 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 54.7466 |
nHD | 1 | BPOL | 30.4234 |
QED | 0.581 |
Synth | 5.045 |
Natural Product Likeliness | 2.149 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.9 |
MDCK | 0.0000841 |
BBB | 0.971 |
PPB | 0.822965 |
VDSS | 0.888 |
FU | 0.194161 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.431 |
CYP2c19-inh | 0.125 |
CYP2c19-sub | 0.816 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.609 |
CL | 6.123 |
T12 | 0.104 |
hERG | 0.006 |
Ames | 0.015 |
ROA | 0.898 |
SkinSen | 0.1 |
Carcinogencity | 0.129 |
EI | 0.009 |
Respiratory | 0.957 |
NR-Aromatase | 0.065 |
Antiviral | Yes |
Prediction | 0.601997 |