Chemoinformaics analysis of Premarrubiin
Molecular Weight | 332.44 | nRot | 0 |
Heavy Atom Molecular Weight | 304.216 | nRig | 25 |
Exact Molecular Weight | 332.199 | nRing | 5 |
Solubility: LogS | -4.66 | nHRing | 3 |
Solubility: LogP | 3.613 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 55.2782 |
nHD | 0 | BPOL | 34.1658 |
QED | 0.636 |
Synth | 5.972 |
Natural Product Likeliness | 3.741 |
NR-PPAR-gamma | 0.18 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.042 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.185 |
MDCK | 0.0000208 |
BBB | 0.122 |
PPB | 0.769596 |
VDSS | 1.585 |
FU | 0.119492 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.831 |
CYP2c19-inh | 0.292 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.34 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0.114 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.921 |
CYP3a4-sub | 0.922 |
CL | 9.84 |
T12 | 0.541 |
hERG | 0.274 |
Ames | 0.831 |
ROA | 0.249 |
SkinSen | 0.819 |
Carcinogencity | 0.956 |
EI | 0.031 |
Respiratory | 0.621 |
NR-Aromatase | 0.826 |
Antiviral | No |
Prediction | 0.549051 |