Chemoinformaics analysis of MALIC-ACID-DEHYDROGENASE
Molecular Weight | 802.559 | nRot | 5 |
Heavy Atom Molecular Weight | 776.351 | nRig | 42 |
Exact Molecular Weight | 802.086 | nRing | 6 |
Solubility: LogS | -2.983 | nHRing | 2 |
Solubility: LogP | 1.026 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 4 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 23 | No. of Arom Bond | 24 |
nHA | 22 | APOL | 92.5626 |
nHD | 14 | BPOL | 38.2354 |
QED | 0.075 |
Synth | 6.218 |
Natural Product Likeliness | 1.531 |
NR-PPAR-gamma | 0.198 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.019 |
Pgp-sub | 0.005 |
HIA | 0.994 |
CACO-2 | -7.095 |
MDCK | 0.0000052 |
BBB | 0.001 |
PPB | 0.883463 |
VDSS | 0.48 |
FU | 0.394189 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.003 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.017 |
CYP2c9-inh | 0.151 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.048 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.001 |
CL | 6.124 |
T12 | 0.978 |
hERG | 0.017 |
Ames | 0.068 |
ROA | 0 |
SkinSen | 0.92 |
Carcinogencity | 0.011 |
EI | 0.882 |
Respiratory | 0.003 |
NR-Aromatase | 0.112 |
Antiviral | Yes |
Prediction | 0.755201 |