Chemoinformaics analysis of Aspergillomarasmine-A
Molecular Weight | 307.259 | nRot | 11 |
Heavy Atom Molecular Weight | 290.123 | nRig | 4 |
Exact Molecular Weight | 307.102 | nRing | 0 |
Solubility: LogS | -2.156 | nHRing | 0 |
Solubility: LogP | -5.945 | No. of Aliphatic Rings | 0 |
Acid Count | 4 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 37.7515 |
nHD | 7 | BPOL | 21.0965 |
QED | 0.204 |
Synth | 3.42 |
Natural Product Likeliness | 0.504 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.139 |
CACO-2 | -6.997 |
MDCK | 0.000962634 |
BBB | 0.062 |
PPB | 0.0951211 |
VDSS | 0.742 |
FU | 0.759798 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.003 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.023 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.147 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0 |
CL | 2.4 |
T12 | 0.693 |
hERG | 0.007 |
Ames | 0.013 |
ROA | 0.006 |
SkinSen | 0.247 |
Carcinogencity | 0.067 |
EI | 0.115 |
Respiratory | 0.102 |
NR-Aromatase | 0 |
Antiviral | No |
Prediction | 0.771362 |