Chemoinformaics analysis of Chamaejasmenin A
Molecular Weight | 570.55 | nRot | 5 |
Heavy Atom Molecular Weight | 544.342 | nRig | 36 |
Exact Molecular Weight | 570.153 | nRing | 6 |
Solubility: LogS | -5.926 | nHRing | 2 |
Solubility: LogP | 4.581 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 10 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 78.7966 |
nHD | 4 | BPOL | 34.7634 |
QED | 0.255 |
Synth | 4.004 |
Natural Product Likeliness | 0.818 |
NR-PPAR-gamma | 0.855 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.943 |
Pgp-sub | 0 |
HIA | 0.106 |
CACO-2 | -5.546 |
MDCK | 0.0000125 |
BBB | 0.001 |
PPB | 0.976817 |
VDSS | 0.547 |
FU | 0.0293253 |
CYP1A2-inh | 0.265 |
CYP1A2-sub | 0.849 |
CYP2c19-inh | 0.964 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.905 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.356 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.878 |
CYP3a4-sub | 0.182 |
CL | 6.142 |
T12 | 0.107 |
hERG | 0.117 |
Ames | 0.587 |
ROA | 0.846 |
SkinSen | 0.799 |
Carcinogencity | 0.072 |
EI | 0.669 |
Respiratory | 0.336 |
NR-Aromatase | 0.793 |
Antiviral | Yes |
Prediction | 0.790052 |