Chemoinformaics analysis of NEOARCTIN-B
Molecular Weight | 742.818 | nRot | 15 |
Heavy Atom Molecular Weight | 696.45 | nRig | 36 |
Exact Molecular Weight | 742.299 | nRing | 6 |
Solubility: LogS | -5.132 | nHRing | 2 |
Solubility: LogP | 5.342 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 12 | No. of Arom Bond | 24 |
nHA | 12 | APOL | 110.436 |
nHD | 2 | BPOL | 61.7715 |
QED | 0.138 |
Synth | 4.245 |
Natural Product Likeliness | 0.713 |
NR-PPAR-gamma | 0.481 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.007 |
HIA | 0.004 |
CACO-2 | -5.041 |
MDCK | 0.000036 |
BBB | 0.005 |
PPB | 0.830185 |
VDSS | 0.503 |
FU | 0.113532 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.356 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.865 |
CYP2c9-sub | 0.841 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.953 |
CYP3a4-inh | 0.951 |
CYP3a4-sub | 0.936 |
CL | 11.989 |
T12 | 0.633 |
hERG | 0.157 |
Ames | 0.044 |
ROA | 0.1 |
SkinSen | 0.936 |
Carcinogencity | 0.029 |
EI | 0.043 |
Respiratory | 0.042 |
NR-Aromatase | 0.604 |
Antiviral | Yes |
Prediction | 0.945225 |