Chemoinformaics analysis of Lolitrem B
Molecular Weight | 685.902 | nRot | 1 |
Heavy Atom Molecular Weight | 630.462 | nRig | 47 |
Exact Molecular Weight | 685.398 | nRing | 10 |
Solubility: LogS | -4.625 | nHRing | 5 |
Solubility: LogP | 7.856 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 55 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 7 | No. of Arom Bond | 10 |
nHA | 7 | APOL | 113.528 |
nHD | 2 | BPOL | 65.2944 |
QED | 0.25 |
Synth | 6.42 |
Natural Product Likeliness | 2.047 |
NR-PPAR-gamma | 0.949 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.018 |
HIA | 0.013 |
CACO-2 | -5.17 |
MDCK | 0.0000145 |
BBB | 0.201 |
PPB | 0.963375 |
VDSS | 2.798 |
FU | 0.0528243 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.927 |
CYP2c19-inh | 0.23 |
CYP2c19-sub | 0.689 |
CYP2c9-inh | 0.512 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.338 |
CYP2d6-sub | 0.36 |
CYP3a4-inh | 0.712 |
CYP3a4-sub | 0.873 |
CL | 4.36 |
T12 | 0.012 |
hERG | 0.916 |
Ames | 0.026 |
ROA | 0.983 |
SkinSen | 0.259 |
Carcinogencity | 0.909 |
EI | 0.007 |
Respiratory | 0.993 |
NR-Aromatase | 0.98 |
Antiviral | Yes |
Prediction | 0.881479 |