Chemoinformaics analysis of Meliantriol
Molecular Weight | 490.725 | nRot | 3 |
Heavy Atom Molecular Weight | 440.325 | nRig | 25 |
Exact Molecular Weight | 490.366 | nRing | 5 |
Solubility: LogS | -4.061 | nHRing | 1 |
Solubility: LogP | 4.226 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 87.4497 |
nHD | 4 | BPOL | 51.8964 |
QED | 0.427 |
Synth | 5.19 |
Natural Product Likeliness | 3.192 |
NR-PPAR-gamma | 0.12 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.456 |
Pgp-sub | 0.01 |
HIA | 0.024 |
CACO-2 | -4.787 |
MDCK | 0.0000213 |
BBB | 0.788 |
PPB | 0.943958 |
VDSS | 1.442 |
FU | 0.0424559 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.139 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.389 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.412 |
CL | 11.782 |
T12 | 0.033 |
hERG | 0.007 |
Ames | 0.024 |
ROA | 0.167 |
SkinSen | 0.015 |
Carcinogencity | 0.022 |
EI | 0.006 |
Respiratory | 0.97 |
NR-Aromatase | 0.671 |
Antiviral | No |
Prediction | 0.639931 |