Chemoinformaics analysis of MALLOTUSINIC-ACID
Molecular Weight | 1120.75 | nRot | 5 |
Heavy Atom Molecular Weight | 1088.5 | nRig | 66 |
Exact Molecular Weight | 1120.09 | nRing | 10 |
Solubility: LogS | -1.678 | nHRing | 4 |
Solubility: LogP | 1.79 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 112 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 80 | No. of Aromatic Carbocycles | 5 |
nHetero | 32 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 48 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 32 | No. of Arom Bond | 30 |
nHA | 31 | APOL | 127.161 |
nHD | 17 | BPOL | 52.0666 |
QED | 0.047 |
Synth | 7.925 |
Natural Product Likeliness | 1.285 |
NR-PPAR-gamma | 0.023 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.039 |
Pgp-sub | 0.006 |
HIA | 0.999 |
CACO-2 | -7.239 |
MDCK | 0.0000064 |
BBB | 0 |
PPB | 0.857182 |
VDSS | 0.332 |
FU | 0.675241 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.003 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.014 |
CYP2c9-inh | 0.202 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.011 |
CL | 2.028 |
T12 | 0.862 |
hERG | 0.002 |
Ames | 0.052 |
ROA | 0.001 |
SkinSen | 0.789 |
Carcinogencity | 0.01 |
EI | 0.874 |
Respiratory | 0.001 |
NR-Aromatase | 0.123 |
Antiviral | Yes |
Prediction | 0.725014 |