Chemoinformaics analysis of Makisteron-A
Molecular Weight | 494.669 | nRot | 5 |
Heavy Atom Molecular Weight | 448.301 | nRig | 7 |
Exact Molecular Weight | 494.324 | nRing | 4 |
Solubility: LogS | -1.409 | nHRing | 0 |
Solubility: LogP | 0.47 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 83.0465 |
nHD | 6 | BPOL | 47.0155 |
QED | 0.729 |
Synth | 1.592 |
Natural Product Likeliness | -0.115 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.473 |
HIA | 0.016 |
CACO-2 | -4.451 |
MDCK | 0.0000121 |
BBB | 0.626 |
PPB | 0.223416 |
VDSS | 1.063 |
FU | 0.658024 |
CYP1A2-inh | 0.424 |
CYP1A2-sub | 0.403 |
CYP2c19-inh | 0.279 |
CYP2c19-sub | 0.356 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.659 |
CYP2d6-inh | 0.327 |
CYP2d6-sub | 0.718 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.218 |
CL | 6.964 |
T12 | 0.873 |
hERG | 0.037 |
Ames | 0.143 |
ROA | 0.051 |
SkinSen | 0.231 |
Carcinogencity | 0.347 |
EI | 0.143 |
Respiratory | 0.022 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.61918 |