Chemoinformaics analysis of Jatrophadiketone
Molecular Weight | 312.409 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 20 |
Exact Molecular Weight | 312.173 | nRing | 3 |
Solubility: LogS | -4.043 | nHRing | 0 |
Solubility: LogP | 3.124 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 3 | APOL | 51.809 |
nHD | 1 | BPOL | 25.813 |
QED | 0.757 |
Synth | 5.059 |
Natural Product Likeliness | 2.12 |
NR-PPAR-gamma | 0.051 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.002 |
HIA | 0.02 |
CACO-2 | -4.549 |
MDCK | 0.000024 |
BBB | 0.378 |
PPB | 0.810337 |
VDSS | 1.876 |
FU | 0.0991425 |
CYP1A2-inh | 0.061 |
CYP1A2-sub | 0.758 |
CYP2c19-inh | 0.153 |
CYP2c19-sub | 0.814 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.102 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.278 |
CYP3a4-inh | 0.331 |
CYP3a4-sub | 0.352 |
CL | 2.056 |
T12 | 0.013 |
hERG | 0.004 |
Ames | 0.016 |
ROA | 0.692 |
SkinSen | 0.024 |
Carcinogencity | 0.796 |
EI | 0.02 |
Respiratory | 0.976 |
NR-Aromatase | 0.158 |
Antiviral | No |
Prediction | 0.722596 |