Chemoinformaics analysis of ROTUNDINE
Molecular Weight | 355.434 | nRot | 4 |
Heavy Atom Molecular Weight | 330.234 | nRig | 21 |
Exact Molecular Weight | 355.178 | nRing | 4 |
Solubility: LogS | -2.443 | nHRing | 2 |
Solubility: LogP | 2.653 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 56.0478 |
nHD | 0 | BPOL | 33.7342 |
QED | 0.841 |
Synth | 2.82 |
Natural Product Likeliness | 0.866 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.831 |
Pgp-sub | 0.928 |
HIA | 0.003 |
CACO-2 | -4.956 |
MDCK | 0.0000253 |
BBB | 0.988 |
PPB | 0.830138 |
VDSS | 1.145 |
FU | 0.0852519 |
CYP1A2-inh | 0.152 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.251 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.748 |
CYP2d6-inh | 0.66 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.93 |
CL | 10.615 |
T12 | 0.716 |
hERG | 0.253 |
Ames | 0.149 |
ROA | 0.514 |
SkinSen | 0.189 |
Carcinogencity | 0.062 |
EI | 0.013 |
Respiratory | 0.945 |
NR-Aromatase | 0.659 |
Antiviral | Yes |
Prediction | 0.624827 |