Chemoinformaics analysis of DL-Leucine
Molecular Weight | 131.175 | nRot | 3 |
Heavy Atom Molecular Weight | 118.071 | nRig | 1 |
Exact Molecular Weight | 131.095 | nRing | 0 |
Solubility: LogS | -0.832 | nHRing | 0 |
Solubility: LogP | -1.628 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 21.3923 |
nHD | 2 | BPOL | 13.3397 |
QED | 0.584 |
Synth | 2.395 |
Natural Product Likeliness | 0.984 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.031 |
HIA | 0.008 |
CACO-2 | -5.419 |
MDCK | 0.00382372 |
BBB | 0.726 |
PPB | 0.0976976 |
VDSS | 0.506 |
FU | 0.865728 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.056 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.707 |
CYP2d6-inh | 0.2 |
CYP2d6-sub | 0.231 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.07 |
CL | 10.441 |
T12 | 0.698 |
hERG | 0.019 |
Ames | 0.018 |
ROA | 0.631 |
SkinSen | 0.275 |
Carcinogencity | 0.074 |
EI | 0.234 |
Respiratory | 0.448 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.971227 |