Chemoinformaics analysis of MACROPHYLLIC ACID
Molecular Weight | 630.866 | nRot | 5 |
Heavy Atom Molecular Weight | 576.434 | nRig | 34 |
Exact Molecular Weight | 630.392 | nRing | 6 |
Solubility: LogS | -3.485 | nHRing | 0 |
Solubility: LogP | 7.988 | No. of Aliphatic Rings | 4 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 107.619 |
nHD | 4 | BPOL | 55.9092 |
QED | 0.262 |
Synth | 4.911 |
Natural Product Likeliness | 1.203 |
NR-PPAR-gamma | 0.991 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.255 |
CACO-2 | -5.385 |
MDCK | 0.0000135 |
BBB | 0.01 |
PPB | 0.998801 |
VDSS | 0.579 |
FU | 0.027675 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.869 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.063 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.068 |
CL | -0.395 |
T12 | 0.026 |
hERG | 0.004 |
Ames | 0.048 |
ROA | 0.476 |
SkinSen | 0.865 |
Carcinogencity | 0.019 |
EI | 0.754 |
Respiratory | 0.461 |
NR-Aromatase | 0.961 |
Antiviral | Yes |
Prediction | 0.828361 |