Chemoinformaics analysis of Rhodalidin
Molecular Weight | 596.494 | nRot | 6 |
Heavy Atom Molecular Weight | 568.27 | nRig | 30 |
Exact Molecular Weight | 596.138 | nRing | 5 |
Solubility: LogS | -4.334 | nHRing | 3 |
Solubility: LogP | -0.496 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 16 | No. of Arom Bond | 17 |
nHA | 16 | APOL | 74.9222 |
nHD | 10 | BPOL | 37.6378 |
QED | 0.142 |
Synth | 4.738 |
Natural Product Likeliness | 1.934 |
NR-PPAR-gamma | 0.14 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.015 |
Pgp-sub | 0.99 |
HIA | 0.763 |
CACO-2 | -6.467 |
MDCK | 0.0000212 |
BBB | 0.06 |
PPB | 0.809696 |
VDSS | 0.705 |
FU | 0.170201 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.02 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.106 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.003 |
CL | 1.278 |
T12 | 0.77 |
hERG | 0.306 |
Ames | 0.853 |
ROA | 0.053 |
SkinSen | 0.69 |
Carcinogencity | 0.048 |
EI | 0.042 |
Respiratory | 0.01 |
NR-Aromatase | 0.688 |
Antiviral | Yes |
Prediction | 0.767586 |