Chemoinformaics analysis of MACROCARPAL-A
Molecular Weight | 472.622 | nRot | 6 |
Heavy Atom Molecular Weight | 432.302 | nRig | 21 |
Exact Molecular Weight | 472.283 | nRing | 4 |
Solubility: LogS | -3.952 | nHRing | 0 |
Solubility: LogP | 6.371 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 78.2437 |
nHD | 4 | BPOL | 41.8643 |
QED | 0.412 |
Synth | 5.006 |
Natural Product Likeliness | 1.86 |
NR-PPAR-gamma | 0.919 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.035 |
CACO-2 | -4.684 |
MDCK | 0.000014 |
BBB | 0.261 |
PPB | 1.0102 |
VDSS | 3.11 |
FU | 0.00942741 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.377 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.573 |
CYP2c9-inh | 0.297 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.197 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.219 |
CL | 5.165 |
T12 | 0.037 |
hERG | 0.001 |
Ames | 0.026 |
ROA | 0.494 |
SkinSen | 0.356 |
Carcinogencity | 0.031 |
EI | 0.392 |
Respiratory | 0.883 |
NR-Aromatase | 0.615 |
Antiviral | Yes |
Prediction | 0.845714 |