Chemoinformaics analysis of Exostemin
Molecular Weight | 328.32 | nRot | 4 |
Heavy Atom Molecular Weight | 312.192 | nRig | 18 |
Exact Molecular Weight | 328.095 | nRing | 3 |
Solubility: LogS | -4.078 | nHRing | 1 |
Solubility: LogP | 2.799 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 45.5407 |
nHD | 1 | BPOL | 23.8633 |
QED | 0.741 |
Synth | 2.194 |
Natural Product Likeliness | 0.741 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.959 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.707 |
MDCK | 0.0000414 |
BBB | 0.055 |
PPB | 0.836676 |
VDSS | 0.819 |
FU | 0.127322 |
CYP1A2-inh | 0.804 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.702 |
CYP2c19-sub | 0.245 |
CYP2c9-inh | 0.717 |
CYP2c9-sub | 0.9 |
CYP2d6-inh | 0.328 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.429 |
CYP3a4-sub | 0.471 |
CL | 11.402 |
T12 | 0.66 |
hERG | 0.069 |
Ames | 0.349 |
ROA | 0.062 |
SkinSen | 0.218 |
Carcinogencity | 0.206 |
EI | 0.135 |
Respiratory | 0.302 |
NR-Aromatase | 0.832 |
Antiviral | Yes |
Prediction | 0.77453 |