Chemoinformaics analysis of Neochamaejasmin B
Molecular Weight | 542.496 | nRot | 3 |
Heavy Atom Molecular Weight | 520.32 | nRig | 36 |
Exact Molecular Weight | 542.121 | nRing | 6 |
Solubility: LogS | -5.899 | nHRing | 2 |
Solubility: LogP | 3.859 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 72.7894 |
nHD | 6 | BPOL | 27.2786 |
QED | 0.216 |
Synth | 4.022 |
Natural Product Likeliness | 0.948 |
NR-PPAR-gamma | 0.8 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.047 |
Pgp-sub | 0 |
HIA | 0.486 |
CACO-2 | -6.004 |
MDCK | 0.00000651 |
BBB | 0.002 |
PPB | 0.972368 |
VDSS | 0.578 |
FU | 0.0344065 |
CYP1A2-inh | 0.505 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.859 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.841 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.294 |
CYP2d6-sub | 0.567 |
CYP3a4-inh | 0.93 |
CYP3a4-sub | 0.102 |
CL | 11.156 |
T12 | 0.446 |
hERG | 0.073 |
Ames | 0.415 |
ROA | 0.87 |
SkinSen | 0.945 |
Carcinogencity | 0.174 |
EI | 0.913 |
Respiratory | 0.073 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.716962 |