Chemoinformaics analysis of Reduced Lantadene-A
Molecular Weight | 554.812 | nRot | 3 |
Heavy Atom Molecular Weight | 500.38 | nRig | 29 |
Exact Molecular Weight | 554.397 | nRing | 5 |
Solubility: LogS | -4.632 | nHRing | 0 |
Solubility: LogP | 6.129 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 98.4668 |
nHD | 2 | BPOL | 57.6452 |
QED | 0.212 |
Synth | 5.051 |
Natural Product Likeliness | 3.36 |
NR-PPAR-gamma | 0.975 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.026 |
CACO-2 | -5.101 |
MDCK | 0.0000133 |
BBB | 0.893 |
PPB | 0.977562 |
VDSS | 0.785 |
FU | 0.0338641 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.303 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.179 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.319 |
CYP3a4-inh | 0.238 |
CYP3a4-sub | 0.329 |
CL | 6.009 |
T12 | 0.017 |
hERG | 0.001 |
Ames | 0.017 |
ROA | 0.109 |
SkinSen | 0.034 |
Carcinogencity | 0.033 |
EI | 0.307 |
Respiratory | 0.97 |
NR-Aromatase | 0.822 |
Antiviral | No |
Prediction | 0.530376 |