Chemoinformaics analysis of ROSEFURAN
Molecular Weight | 150.221 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -3.665 | nHRing | 1 |
Solubility: LogP | 3.832 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 1 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 26.8371 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.59 |
Synth | 2.854 |
Natural Product Likeliness | 1.925 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.009 |
HIA | 0.004 |
CACO-2 | -4.459 |
MDCK | 0.0000292 |
BBB | 0.214 |
PPB | 0.947953 |
VDSS | 3.914 |
FU | 0.0839647 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.584 |
CYP2c19-inh | 0.848 |
CYP2c19-sub | 0.599 |
CYP2c9-inh | 0.438 |
CYP2c9-sub | 0.704 |
CYP2d6-inh | 0.087 |
CYP2d6-sub | 0.669 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.281 |
CL | 16.204 |
T12 | 0.547 |
hERG | 0.027 |
Ames | 0.024 |
ROA | 0.048 |
SkinSen | 0.142 |
Carcinogencity | 0.372 |
EI | 0.858 |
Respiratory | 0.399 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.906219 |