Chemoinformaics analysis of RUBROFUSARIN
Molecular Weight | 272.256 | nRot | 1 |
Heavy Atom Molecular Weight | 260.16 | nRig | 17 |
Exact Molecular Weight | 272.068 | nRing | 3 |
Solubility: LogS | -3.44 | nHRing | 1 |
Solubility: LogP | 3.511 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 37.0615 |
nHD | 2 | BPOL | 16.3785 |
QED | 0.666 |
Synth | 2.698 |
Natural Product Likeliness | 1.106 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.715 |
HIA | 0.022 |
CACO-2 | -4.898 |
MDCK | 0.00000925 |
BBB | 0.011 |
PPB | 0.897888 |
VDSS | 0.729 |
FU | 0.113223 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.364 |
CYP2c19-sub | 0.12 |
CYP2c9-inh | 0.662 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.709 |
CYP2d6-sub | 0.843 |
CYP3a4-inh | 0.28 |
CYP3a4-sub | 0.163 |
CL | 4.32 |
T12 | 0.662 |
hERG | 0.012 |
Ames | 0.497 |
ROA | 0.077 |
SkinSen | 0.891 |
Carcinogencity | 0.05 |
EI | 0.934 |
Respiratory | 0.421 |
NR-Aromatase | 0.497 |
Antiviral | Yes |
Prediction | 0.66186 |