Chemoinformaics analysis of Malabathrin E
Molecular Weight | 1178.88 | nRot | 4 |
Heavy Atom Molecular Weight | 1140.57 | nRig | 75 |
Exact Molecular Weight | 1178.14 | nRing | 12 |
Solubility: LogS | -3.195 | nHRing | 5 |
Solubility: LogP | 2.387 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 85 | No. of Aromatic Carbocycles | 6 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 55 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 30 | No. of Arom Bond | 36 |
nHA | 30 | APOL | 141.248 |
nHD | 17 | BPOL | 55.4819 |
QED | 0.052 |
Synth | 7.414 |
Natural Product Likeliness | 1.425 |
NR-PPAR-gamma | 0.309 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.734 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.259 |
MDCK | 0.00000367 |
BBB | 0 |
PPB | 0.862004 |
VDSS | 0.238 |
FU | 0.539874 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.007 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.017 |
CYP2c9-inh | 0.222 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.06 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.033 |
CL | 10.441 |
T12 | 0.734 |
hERG | 0.001 |
Ames | 0.054 |
ROA | 0.075 |
SkinSen | 0.939 |
Carcinogencity | 0.003 |
EI | 0.915 |
Respiratory | 0 |
NR-Aromatase | 0.102 |
Antiviral | Yes |
Prediction | 0.738553 |