Chemoinformaics analysis of RATANHIAPHENOL-I
Molecular Weight | 280.323 | nRot | 3 |
Heavy Atom Molecular Weight | 264.195 | nRig | 17 |
Exact Molecular Weight | 280.11 | nRing | 3 |
Solubility: LogS | -6.038 | nHRing | 1 |
Solubility: LogP | 5.214 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 43.1347 |
nHD | 1 | BPOL | 19.5233 |
QED | 0.746 |
Synth | 2.341 |
Natural Product Likeliness | 0.714 |
NR-PPAR-gamma | 0.424 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.988 |
Pgp-sub | 0.586 |
HIA | 0.007 |
CACO-2 | -4.743 |
MDCK | 0.0000132 |
BBB | 0.122 |
PPB | 1.00071 |
VDSS | 0.85 |
FU | 0.0131453 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.753 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0.561 |
CYP2c9-sub | 0.936 |
CYP2d6-inh | 0.709 |
CYP2d6-sub | 0.95 |
CYP3a4-inh | 0.751 |
CYP3a4-sub | 0.303 |
CL | 7.921 |
T12 | 0.207 |
hERG | 0.461 |
Ames | 0.58 |
ROA | 0.041 |
SkinSen | 0.87 |
Carcinogencity | 0.28 |
EI | 0.904 |
Respiratory | 0.375 |
NR-Aromatase | 0.804 |
Antiviral | Yes |
Prediction | 0.739517 |