Chemoinformaics analysis of MADURENSINE
Molecular Weight | 351.399 | nRot | 0 |
Heavy Atom Molecular Weight | 326.199 | nRig | 22 |
Exact Molecular Weight | 351.168 | nRing | 3 |
Solubility: LogS | -2.055 | nHRing | 3 |
Solubility: LogP | 1.139 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 52.6418 |
nHD | 2 | BPOL | 31.9982 |
QED | 0.365 |
Synth | 6.043 |
Natural Product Likeliness | 2.773 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.015 |
HIA | 0.213 |
CACO-2 | -4.828 |
MDCK | 0.0000716 |
BBB | 0.602 |
PPB | 0.483046 |
VDSS | 1.53 |
FU | 0.500534 |
CYP1A2-inh | 0.09 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.555 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.152 |
CYP2d6-inh | 0.233 |
CYP2d6-sub | 0.287 |
CYP3a4-inh | 0.144 |
CYP3a4-sub | 0.375 |
CL | 5.231 |
T12 | 0.817 |
hERG | 0.008 |
Ames | 0.042 |
ROA | 0.888 |
SkinSen | 0.197 |
Carcinogencity | 0.911 |
EI | 0.055 |
Respiratory | 0.832 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.767419 |