Chemoinformaics analysis of Mallotus A
Molecular Weight | 338.359 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 338.115 | nRing | 3 |
Solubility: LogS | -3.943 | nHRing | 1 |
Solubility: LogP | 4.729 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 49.4123 |
nHD | 3 | BPOL | 20.6617 |
QED | 0.342 |
Synth | 2.887 |
Natural Product Likeliness | 1.967 |
NR-PPAR-gamma | 0.969 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.973 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.949 |
MDCK | 0.0000221 |
BBB | 0.014 |
PPB | 1.025 |
VDSS | 0.353 |
FU | 0.00594705 |
CYP1A2-inh | 0.919 |
CYP1A2-sub | 0.221 |
CYP2c19-inh | 0.413 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.858 |
CYP2c9-sub | 0.734 |
CYP2d6-inh | 0.819 |
CYP2d6-sub | 0.24 |
CYP3a4-inh | 0.552 |
CYP3a4-sub | 0.167 |
CL | 2.593 |
T12 | 0.624 |
hERG | 0.017 |
Ames | 0.112 |
ROA | 0.757 |
SkinSen | 0.927 |
Carcinogencity | 0.675 |
EI | 0.527 |
Respiratory | 0.864 |
NR-Aromatase | 0.817 |
Antiviral | Yes |
Prediction | 0.791229 |