Chemoinformaics analysis of MS 3
Molecular Weight | 388.416 | nRot | 6 |
Heavy Atom Molecular Weight | 364.224 | nRig | 14 |
Exact Molecular Weight | 388.152 | nRing | 2 |
Solubility: LogS | -3.204 | nHRing | 0 |
Solubility: LogP | 3.551 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | 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 | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 56.687 |
nHD | 5 | BPOL | 26.681 |
QED | 0.292 |
Synth | 2.952 |
Natural Product Likeliness | 1.75 |
NR-PPAR-gamma | 0.584 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.041 |
Pgp-sub | 0.631 |
HIA | 0.048 |
CACO-2 | -5.285 |
MDCK | 0.00000498 |
BBB | 0.033 |
PPB | 0.979867 |
VDSS | 0.509 |
FU | 0.0324129 |
CYP1A2-inh | 0.824 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.262 |
CYP2d6-inh | 0.729 |
CYP2d6-sub | 0.24 |
CYP3a4-inh | 0.315 |
CYP3a4-sub | 0.126 |
CL | 13.569 |
T12 | 0.973 |
hERG | 0.012 |
Ames | 0.184 |
ROA | 0.094 |
SkinSen | 0.924 |
Carcinogencity | 0.032 |
EI | 0.297 |
Respiratory | 0.203 |
NR-Aromatase | 0.326 |
Antiviral | Yes |
Prediction | 0.537266 |