Chemoinformaics analysis of Lonchocarpenin
Molecular Weight | 342.523 | nRot | 1 |
Heavy Atom Molecular Weight | 308.251 | nRig | 25 |
Exact Molecular Weight | 342.256 | nRing | 5 |
Solubility: LogS | -6.195 | nHRing | 1 |
Solubility: LogP | 6.346 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 62.685 |
nHD | 0 | BPOL | 36.713 |
QED | 0.632 |
Synth | 4.37 |
Natural Product Likeliness | 1.926 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.21 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.848 |
MDCK | 0.0000151 |
BBB | 0.584 |
PPB | 0.993989 |
VDSS | 2.617 |
FU | 0.0162524 |
CYP1A2-inh | 0.131 |
CYP1A2-sub | 0.609 |
CYP2c19-inh | 0.127 |
CYP2c19-sub | 0.544 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.145 |
CYP3a4-sub | 0.214 |
CL | 17.396 |
T12 | 0.051 |
hERG | 0.045 |
Ames | 0.015 |
ROA | 0.846 |
SkinSen | 0.673 |
Carcinogencity | 0.038 |
EI | 0.019 |
Respiratory | 0.946 |
NR-Aromatase | 0.079 |
Antiviral | No |
Prediction | 0.695497 |