Chemoinformaics analysis of Vallesamine
Molecular Weight | 340.423 | nRot | 2 |
Heavy Atom Molecular Weight | 316.231 | nRig | 22 |
Exact Molecular Weight | 340.179 | nRing | 5 |
Solubility: LogS | -2.672 | nHRing | 4 |
Solubility: LogP | 2.844 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 54.009 |
nHD | 2 | BPOL | 28.961 |
QED | 0.651 |
Synth | 4.703 |
Natural Product Likeliness | 1.738 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.176 |
HIA | 0.051 |
CACO-2 | -4.935 |
MDCK | 0.0000165 |
BBB | 0.983 |
PPB | 0.830649 |
VDSS | 1.395 |
FU | 0.246948 |
CYP1A2-inh | 0.597 |
CYP1A2-sub | 0.629 |
CYP2c19-inh | 0.54 |
CYP2c19-sub | 0.802 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.58 |
CYP2d6-inh | 0.946 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.653 |
CYP3a4-sub | 0.786 |
CL | 9.871 |
T12 | 0.238 |
hERG | 0.041 |
Ames | 0.179 |
ROA | 0.967 |
SkinSen | 0.05 |
Carcinogencity | 0.892 |
EI | 0.011 |
Respiratory | 0.975 |
NR-Aromatase | 0.782 |
Antiviral | Yes |
Prediction | 0.59339 |