Chemoinformaics analysis of macrocarpal D
Molecular Weight | 472.622 | nRot | 7 |
Heavy Atom Molecular Weight | 432.302 | nRig | 19 |
Exact Molecular Weight | 472.283 | nRing | 3 |
Solubility: LogS | -3.842 | nHRing | 0 |
Solubility: LogP | 6.101 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
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 | 1 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
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 | 0.298 |
Synth | 5.003 |
Natural Product Likeliness | 2.02 |
NR-PPAR-gamma | 0.905 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.08 |
CACO-2 | -4.743 |
MDCK | 0.0000137 |
BBB | 0.398 |
PPB | 1.00994 |
VDSS | 4.334 |
FU | 0.0109804 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.756 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.622 |
CYP2c9-inh | 0.662 |
CYP2c9-sub | 0.982 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.275 |
CYP3a4-inh | 0.244 |
CYP3a4-sub | 0.314 |
CL | 0.764 |
T12 | 0.053 |
hERG | 0 |
Ames | 0.033 |
ROA | 0.378 |
SkinSen | 0.16 |
Carcinogencity | 0.246 |
EI | 0.305 |
Respiratory | 0.889 |
NR-Aromatase | 0.874 |
Antiviral | Yes |
Prediction | 0.78286 |