Chemoinformaics analysis of (s)-valerianines
Molecular Weight | 177.247 | nRot | 2 |
Heavy Atom Molecular Weight | 162.127 | nRig | 10 |
Exact Molecular Weight | 177.115 | nRing | 2 |
Solubility: LogS | -1.58 | nHRing | 1 |
Solubility: LogP | 1.885 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 30.2739 |
nHD | 0 | BPOL | 17.9241 |
QED | 0.691 |
Synth | 3.188 |
Natural Product Likeliness | 0.928 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.027 |
HIA | 0.003 |
CACO-2 | -4.447 |
MDCK | 0.0000273 |
BBB | 0.905 |
PPB | 0.625776 |
VDSS | 1.392 |
FU | 0.298144 |
CYP1A2-inh | 0.651 |
CYP1A2-sub | 0.936 |
CYP2c19-inh | 0.149 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.373 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.532 |
CYP3a4-sub | 0.664 |
CL | 7.806 |
T12 | 0.586 |
hERG | 0.064 |
Ames | 0.026 |
ROA | 0.445 |
SkinSen | 0.906 |
Carcinogencity | 0.161 |
EI | 0.095 |
Respiratory | 0.313 |
NR-Aromatase | 0.912 |
Antiviral | No |
Prediction | 0.717207 |