Chemoinformaics analysis of Myrislignan
Molecular Weight | 374.433 | nRot | 9 |
Heavy Atom Molecular Weight | 348.225 | nRig | 13 |
Exact Molecular Weight | 374.173 | nRing | 2 |
Solubility: LogS | -3.444 | nHRing | 0 |
Solubility: LogP | 2.895 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 57.2186 |
nHD | 2 | BPOL | 33.0274 |
QED | 0.653 |
Synth | 3.203 |
Natural Product Likeliness | 1.14 |
NR-PPAR-gamma | 0.301 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.729 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.631 |
MDCK | 0.0000162 |
BBB | 0.07 |
PPB | 0.93365 |
VDSS | 0.921 |
FU | 0.0864178 |
CYP1A2-inh | 0.478 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.482 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.64 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.838 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.904 |
CYP3a4-sub | 0.809 |
CL | 10.4 |
T12 | 0.721 |
hERG | 0.045 |
Ames | 0.025 |
ROA | 0.056 |
SkinSen | 0.821 |
Carcinogencity | 0.259 |
EI | 0.042 |
Respiratory | 0.104 |
NR-Aromatase | 0.565 |
Antiviral | No |
Prediction | 0.631351 |