Chemoinformaics analysis of DL-Citrulline
Molecular Weight | 175.188 | nRot | 5 |
Heavy Atom Molecular Weight | 162.084 | nRig | 2 |
Exact Molecular Weight | 175.096 | nRing | 0 |
Solubility: LogS | -1.378 | nHRing | 0 |
Solubility: LogP | -3.609 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 24.3943 |
nHD | 4 | BPOL | 14.2077 |
QED | 0.394 |
Synth | 2.56 |
Natural Product Likeliness | 0.244 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.595 |
HIA | 0.016 |
CACO-2 | -6.132 |
MDCK | 0.00251215 |
BBB | 0.754 |
PPB | 0.0607779 |
VDSS | 0.486 |
FU | 0.898706 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.161 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.208 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.018 |
CL | 6.925 |
T12 | 0.482 |
hERG | 0.014 |
Ames | 0.063 |
ROA | 0.02 |
SkinSen | 0.198 |
Carcinogencity | 0.019 |
EI | 0.04 |
Respiratory | 0.102 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.880105 |