Chemoinformaics analysis of L-valine
Molecular Weight | 117.148 | nRot | 2 |
Heavy Atom Molecular Weight | 106.06 | nRig | 1 |
Exact Molecular Weight | 117.079 | nRing | 0 |
Solubility: LogS | -0.306 | nHRing | 0 |
Solubility: LogP | -2.211 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 18.3887 |
nHD | 2 | BPOL | 11.3333 |
QED | 0.537 |
Synth | 2.527 |
Natural Product Likeliness | 0.834 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.053 |
HIA | 0.006 |
CACO-2 | -5.744 |
MDCK | 0.00568312 |
BBB | 0.855 |
PPB | 0.0718623 |
VDSS | 0.462 |
FU | 0.878503 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.055 |
CYP2c19-sub | 0.101 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.351 |
CYP2d6-inh | 0.305 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.108 |
CL | 9.184 |
T12 | 0.646 |
hERG | 0.012 |
Ames | 0.023 |
ROA | 0.487 |
SkinSen | 0.183 |
Carcinogencity | 0.051 |
EI | 0.445 |
Respiratory | 0.515 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.956322 |