Chemoinformaics analysis of Acutissimin A
Molecular Weight | 1206.89 | nRot | 2 |
Heavy Atom Molecular Weight | 1168.58 | nRig | 76 |
Exact Molecular Weight | 1206.14 | nRing | 13 |
Solubility: LogS | -4.087 | nHRing | 6 |
Solubility: LogP | 2.495 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 7 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 125 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 87 | No. of Aromatic Carbocycles | 7 |
nHetero | 31 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 56 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 42 |
No. of Oxygen atom | 31 | No. of Arom Bond | 42 |
nHA | 31 | APOL | 143.72 |
nHD | 20 | BPOL | 52.8779 |
QED | 0.067 |
Synth | 3.936 |
Natural Product Likeliness | 1.222 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.176 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.483 |
MDCK | 0.00000189 |
BBB | 0 |
PPB | 0.958163 |
VDSS | 0.029 |
FU | 0.90496 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.005 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.014 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.009 |
CL | 8.569 |
T12 | 0.84 |
hERG | 0.003 |
Ames | 0.064 |
ROA | 0 |
SkinSen | 0.956 |
Carcinogencity | 0.002 |
EI | 0.94 |
Respiratory | 0 |
NR-Aromatase | 0.177 |
Antiviral | Yes |
Prediction | 0.755787 |