Chemoinformaics analysis of VALEROPHENONE
Molecular Weight | 162.232 | nRot | 4 |
Heavy Atom Molecular Weight | 148.12 | nRig | 7 |
Exact Molecular Weight | 162.104 | nRing | 1 |
Solubility: LogS | -3.303 | nHRing | 0 |
Solubility: LogP | 3.151 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 28.5071 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.622 |
Synth | 1.353 |
Natural Product Likeliness | -0.307 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.381 |
MDCK | 0.0000201 |
BBB | 0.973 |
PPB | 0.874595 |
VDSS | 0.411 |
FU | 0.140082 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.746 |
CYP2c19-inh | 0.835 |
CYP2c19-sub | 0.132 |
CYP2c9-inh | 0.607 |
CYP2c9-sub | 0.398 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.187 |
CL | 7.14 |
T12 | 0.741 |
hERG | 0.057 |
Ames | 0.035 |
ROA | 0.352 |
SkinSen | 0.247 |
Carcinogencity | 0.268 |
EI | 0.989 |
Respiratory | 0.24 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.771762 |