Chemoinformaics analysis of Emarginatine A
Molecular Weight | 898.868 | nRot | 8 |
Heavy Atom Molecular Weight | 848.468 | nRig | 44 |
Exact Molecular Weight | 898.301 | nRing | 6 |
Solubility: LogS | -4.419 | nHRing | 4 |
Solubility: LogP | 1.278 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 43 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 19 | No. of Arom Bond | 12 |
nHA | 21 | APOL | 122.588 |
nHD | 1 | BPOL | 76.4464 |
QED | 0.286 |
Synth | 7.78 |
Natural Product Likeliness | 1.549 |
NR-PPAR-gamma | 0.049 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.529 |
HIA | 0.991 |
CACO-2 | -5.331 |
MDCK | 0.000195826 |
BBB | 0.081 |
PPB | 0.265243 |
VDSS | 0.83 |
FU | 0.445853 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0.836 |
CYP2d6-sub | 0.029 |
CYP3a4-inh | 0.463 |
CYP3a4-sub | 0.351 |
CL | 2.192 |
T12 | 0.018 |
hERG | 0.002 |
Ames | 0.014 |
ROA | 0.999 |
SkinSen | 0.003 |
Carcinogencity | 0.085 |
EI | 0.01 |
Respiratory | 0.006 |
NR-Aromatase | 0.244 |
Antiviral | Yes |
Prediction | 0.858018 |