Chemoinformaics analysis of CALCIUM-MALATE
Molecular Weight | 172.149 | nRot | 3 |
Heavy Atom Molecular Weight | 168.117 | nRig | 2 |
Exact Molecular Weight | 171.968 | nRing | 0 |
Solubility: LogS | 0.041 | nHRing | 0 |
Solubility: LogP | -2.167 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 36.1572 |
nHD | 1 | BPOL | 7.48483 |
QED | 0.315 |
Synth | 4.829 |
Natural Product Likeliness | 0.141 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.177 |
CACO-2 | -4.971 |
MDCK | 0.00154039 |
BBB | 0.584 |
PPB | 0.167283 |
VDSS | 0.202 |
FU | 0.734133 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.346 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.066 |
CL | 2.122 |
T12 | 0.824 |
hERG | 0.012 |
Ames | 0.936 |
ROA | 0.084 |
SkinSen | 0.527 |
Carcinogencity | 0.022 |
EI | 0.99 |
Respiratory | 0.089 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.569863 |