Chemoinformaics analysis of Lanadoxin
Molecular Weight | 548.673 | nRot | 5 |
Heavy Atom Molecular Weight | 504.321 | nRig | 32 |
Exact Molecular Weight | 548.299 | nRing | 6 |
Solubility: LogS | -4.083 | nHRing | 2 |
Solubility: LogP | 2.86 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 86.6569 |
nHD | 3 | BPOL | 52.8211 |
QED | 0.321 |
Synth | 5.5 |
Natural Product Likeliness | 2.61 |
NR-PPAR-gamma | 0.757 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.039 |
Pgp-sub | 0.044 |
HIA | 0.275 |
CACO-2 | -5.4 |
MDCK | 0.0000442 |
BBB | 0.658 |
PPB | 0.885914 |
VDSS | 1.825 |
FU | 0.0660641 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.501 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.612 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.437 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.359 |
CYP3a4-inh | 0.129 |
CYP3a4-sub | 0.559 |
CL | 19.394 |
T12 | 0.087 |
hERG | 0.079 |
Ames | 0.022 |
ROA | 0.994 |
SkinSen | 0.04 |
Carcinogencity | 0.382 |
EI | 0.007 |
Respiratory | 0.415 |
NR-Aromatase | 0.824 |
Antiviral | Yes |
Prediction | 0.721816 |