Chemoinformaics analysis of Aguerin B
Molecular Weight | 330.38 | nRot | 2 |
Heavy Atom Molecular Weight | 308.204 | nRig | 21 |
Exact Molecular Weight | 330.147 | nRing | 3 |
Solubility: LogS | -2.977 | nHRing | 1 |
Solubility: LogP | 1.204 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 50.4094 |
nHD | 1 | BPOL | 27.2786 |
QED | 0.477 |
Synth | 4.867 |
Natural Product Likeliness | 3.39 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0 |
HIA | 0.045 |
CACO-2 | -4.972 |
MDCK | 0.0001058 |
BBB | 0.055 |
PPB | 0.727625 |
VDSS | 1.174 |
FU | 0.348419 |
CYP1A2-inh | 0.151 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.242 |
CYP2c9-inh | 0.424 |
CYP2c9-sub | 0.051 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.335 |
CYP3a4-sub | 0.182 |
CL | 11.077 |
T12 | 0.444 |
hERG | 0.236 |
Ames | 0.025 |
ROA | 0.866 |
SkinSen | 0.281 |
Carcinogencity | 0.156 |
EI | 0.156 |
Respiratory | 0.97 |
NR-Aromatase | 0.938 |
Antiviral | Yes |
Prediction | 0.684248 |