Chemoinformaics analysis of Aspergillomarasmine-B
Molecular Weight | 278.217 | nRot | 10 |
Heavy Atom Molecular Weight | 264.105 | nRig | 4 |
Exact Molecular Weight | 278.075 | nRing | 0 |
Solubility: LogS | -2.011 | nHRing | 0 |
Solubility: LogP | -4.974 | No. of Aliphatic Rings | 0 |
Acid Count | 4 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 32.9811 |
nHD | 6 | BPOL | 18.6569 |
QED | 0.253 |
Synth | 3.103 |
Natural Product Likeliness | 0.281 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.589 |
CACO-2 | -6.706 |
MDCK | 0.000217876 |
BBB | 0.057 |
PPB | 0.131763 |
VDSS | 0.751 |
FU | 0.723908 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.024 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.57 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0 |
CL | 1.953 |
T12 | 0.768 |
hERG | 0.006 |
Ames | 0.01 |
ROA | 0.004 |
SkinSen | 0.277 |
Carcinogencity | 0.085 |
EI | 0.221 |
Respiratory | 0.123 |
NR-Aromatase | 0 |
Antiviral | No |
Prediction | 0.719215 |