Chemoinformaics analysis of LUNAMARINE
Molecular Weight | 309.321 | nRot | 2 |
Heavy Atom Molecular Weight | 294.201 | nRig | 22 |
Exact Molecular Weight | 309.1 | nRing | 4 |
Solubility: LogS | -5.599 | nHRing | 2 |
Solubility: LogP | 3.331 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 44.3699 |
nHD | 0 | BPOL | 22.8341 |
QED | 0.73 |
Synth | 2.246 |
Natural Product Likeliness | 0.09 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.722 |
MDCK | 0.0000578 |
BBB | 0.575 |
PPB | 0.970931 |
VDSS | 0.843 |
FU | 0.0161748 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.678 |
CYP2c19-inh | 0.898 |
CYP2c19-sub | 0.239 |
CYP2c9-inh | 0.685 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.955 |
CYP2d6-sub | 0.954 |
CYP3a4-inh | 0.958 |
CYP3a4-sub | 0.27 |
CL | 9.583 |
T12 | 0.186 |
hERG | 0.188 |
Ames | 0.936 |
ROA | 0.042 |
SkinSen | 0.683 |
Carcinogencity | 0.958 |
EI | 0.729 |
Respiratory | 0.857 |
NR-Aromatase | 0.292 |
Antiviral | Yes |
Prediction | 0.839993 |