Chemoinformaics analysis of Melacacidin
Molecular Weight | 306.27 | nRot | 1 |
Heavy Atom Molecular Weight | 292.158 | nRig | 17 |
Exact Molecular Weight | 306.074 | nRing | 3 |
Solubility: LogS | -3.106 | nHRing | 1 |
Solubility: LogP | -0.185 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 39.9991 |
nHD | 6 | BPOL | 15.7809 |
QED | 0.434 |
Synth | 3.655 |
Natural Product Likeliness | 2.194 |
NR-PPAR-gamma | 0.898 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.438 |
CACO-2 | -6.08 |
MDCK | 0.00000414 |
BBB | 0.03 |
PPB | 0.930844 |
VDSS | 0.516 |
FU | 0.120891 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.096 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.63 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.141 |
CL | 12.9 |
T12 | 0.834 |
hERG | 0.03 |
Ames | 0.559 |
ROA | 0.477 |
SkinSen | 0.929 |
Carcinogencity | 0.153 |
EI | 0.564 |
Respiratory | 0.082 |
NR-Aromatase | 0.746 |
Antiviral | Yes |
Prediction | 0.850167 |