Chemoinformaics analysis of RATANHIAPHENOL-II
Molecular Weight | 264.324 | nRot | 2 |
Heavy Atom Molecular Weight | 248.196 | nRig | 17 |
Exact Molecular Weight | 264.115 | nRing | 3 |
Solubility: LogS | -5.202 | nHRing | 1 |
Solubility: LogP | 5.207 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 2 | No. of Arom Bond | 16 |
nHA | 2 | APOL | 42.3327 |
nHD | 1 | BPOL | 17.7873 |
QED | 0.694 |
Synth | 2.259 |
Natural Product Likeliness | 0.72 |
NR-PPAR-gamma | 0.638 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.636 |
Pgp-sub | 0.95 |
HIA | 0.005 |
CACO-2 | -4.765 |
MDCK | 0.0000156 |
BBB | 0.059 |
PPB | 0.993939 |
VDSS | 0.861 |
FU | 0.0078111 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.789 |
CYP2c19-inh | 0.793 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0.485 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.781 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.691 |
CYP3a4-sub | 0.247 |
CL | 9.403 |
T12 | 0.328 |
hERG | 0.117 |
Ames | 0.27 |
ROA | 0.029 |
SkinSen | 0.815 |
Carcinogencity | 0.484 |
EI | 0.904 |
Respiratory | 0.267 |
NR-Aromatase | 0.909 |
Antiviral | Yes |
Prediction | 0.727501 |