Chemoinformaics analysis of englerin A
Molecular Weight | 442.552 | nRot | 6 |
Heavy Atom Molecular Weight | 408.28 | nRig | 22 |
Exact Molecular Weight | 442.236 | nRing | 4 |
Solubility: LogS | -4.514 | nHRing | 2 |
Solubility: LogP | 3.965 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | 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 | 70.903 |
nHD | 1 | BPOL | 41.053 |
QED | 0.534 |
Synth | 5.25 |
Natural Product Likeliness | 2.481 |
NR-PPAR-gamma | 0.809 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.004 |
HIA | 0.009 |
CACO-2 | -4.854 |
MDCK | 0.0000202 |
BBB | 0.795 |
PPB | 0.973272 |
VDSS | 1.801 |
FU | 0.0273723 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.116 |
CYP2c19-inh | 0.163 |
CYP2c19-sub | 0.578 |
CYP2c9-inh | 0.429 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.255 |
CYP3a4-inh | 0.434 |
CYP3a4-sub | 0.474 |
CL | 15.491 |
T12 | 0.608 |
hERG | 0.568 |
Ames | 0.063 |
ROA | 0.352 |
SkinSen | 0.251 |
Carcinogencity | 0.164 |
EI | 0.009 |
Respiratory | 0.932 |
NR-Aromatase | 0.47 |
Antiviral | Yes |
Prediction | 0.887498 |