Chemoinformaics analysis of MILLEFIN
Molecular Weight | 350.411 | nRot | 2 |
Heavy Atom Molecular Weight | 324.203 | nRig | 17 |
Exact Molecular Weight | 350.173 | nRing | 2 |
Solubility: LogS | -2.066 | nHRing | 1 |
Solubility: LogP | 2.464 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
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 | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 53.8786 |
nHD | 0 | BPOL | 33.8954 |
QED | 0.433 |
Synth | 4.773 |
Natural Product Likeliness | 2.92 |
NR-PPAR-gamma | 0.193 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.691 |
Pgp-sub | 0.009 |
HIA | 0.863 |
CACO-2 | -4.753 |
MDCK | 0.0000957 |
BBB | 0.808 |
PPB | 0.626963 |
VDSS | 1.456 |
FU | 0.25987 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.056 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.53 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.106 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.289 |
CYP3a4-sub | 0.313 |
CL | 3.385 |
T12 | 0.202 |
hERG | 0.005 |
Ames | 0.202 |
ROA | 0.118 |
SkinSen | 0.061 |
Carcinogencity | 0.116 |
EI | 0.027 |
Respiratory | 0.514 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.828119 |