Chemoinformaics analysis of Caesalpin J
Molecular Weight | 316.309 | nRot | 1 |
Heavy Atom Molecular Weight | 300.181 | nRig | 21 |
Exact Molecular Weight | 316.095 | nRing | 4 |
Solubility: LogS | -2.852 | nHRing | 1 |
Solubility: LogP | 1.215 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 43.8707 |
nHD | 3 | BPOL | 20.3913 |
QED | 0.66 |
Synth | 5.753 |
Natural Product Likeliness | 2.769 |
NR-PPAR-gamma | 0.329 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.024 |
HIA | 0.008 |
CACO-2 | -4.936 |
MDCK | 0.0000201 |
BBB | 0.065 |
PPB | 0.93757 |
VDSS | 0.653 |
FU | 0.0473439 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.146 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.225 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.7 |
CL | 15.879 |
T12 | 0.853 |
hERG | 0.022 |
Ames | 0.48 |
ROA | 0.394 |
SkinSen | 0.905 |
Carcinogencity | 0.861 |
EI | 0.075 |
Respiratory | 0.94 |
NR-Aromatase | 0.816 |
Antiviral | Yes |
Prediction | 0.749563 |