Chemoinformaics analysis of marmezin
Molecular Weight | 246.262 | nRot | 1 |
Heavy Atom Molecular Weight | 232.15 | nRig | 16 |
Exact Molecular Weight | 246.089 | nRing | 3 |
Solubility: LogS | -2.852 | nHRing | 2 |
Solubility: LogP | 2.248 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 35.9231 |
nHD | 1 | BPOL | 18.3849 |
QED | 0.78 |
Synth | 3.173 |
Natural Product Likeliness | 1.994 |
NR-PPAR-gamma | 0.4 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.644 |
MDCK | 0.0000183 |
BBB | 0.054 |
PPB | 0.874325 |
VDSS | 0.639 |
FU | 0.120515 |
CYP1A2-inh | 0.8 |
CYP1A2-sub | 0.742 |
CYP2c19-inh | 0.3 |
CYP2c19-sub | 0.476 |
CYP2c9-inh | 0.166 |
CYP2c9-sub | 0.803 |
CYP2d6-inh | 0.236 |
CYP2d6-sub | 0.789 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.297 |
CL | 9.587 |
T12 | 0.578 |
hERG | 0.02 |
Ames | 0.034 |
ROA | 0.128 |
SkinSen | 0.086 |
Carcinogencity | 0.822 |
EI | 0.323 |
Respiratory | 0.021 |
NR-Aromatase | 0.279 |
Antiviral | No |
Prediction | 0.569847 |