Chemoinformaics analysis of Lahadinine-A
Molecular Weight | 481.505 | nRot | 1 |
Heavy Atom Molecular Weight | 454.289 | nRig | 33 |
Exact Molecular Weight | 481.185 | nRing | 8 |
Solubility: LogS | -4.793 | nHRing | 4 |
Solubility: LogP | 1.88 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 68.6674 |
nHD | 1 | BPOL | 39.7566 |
QED | 0.599 |
Synth | 6.646 |
Natural Product Likeliness | 1.35 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.239 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.972 |
MDCK | 0.000019 |
BBB | 0.638 |
PPB | 0.573593 |
VDSS | 1.599 |
FU | 0.416488 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.986 |
CYP2c19-inh | 0.434 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.813 |
CYP2c9-sub | 0.198 |
CYP2d6-inh | 0.416 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.954 |
CYP3a4-sub | 0.977 |
CL | 3.67 |
T12 | 0.013 |
hERG | 0.038 |
Ames | 0.91 |
ROA | 0.98 |
SkinSen | 0.007 |
Carcinogencity | 0.976 |
EI | 0.008 |
Respiratory | 0.966 |
NR-Aromatase | 0.881 |
Antiviral | Yes |
Prediction | 0.868765 |