Chemoinformaics analysis of Chlorojanerin
Molecular Weight | 398.839 | nRot | 4 |
Heavy Atom Molecular Weight | 375.655 | nRig | 20 |
Exact Molecular Weight | 398.113 | nRing | 3 |
Solubility: LogS | -2.617 | nHRing | 1 |
Solubility: LogP | 0.874 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 54.8602 |
nHD | 3 | BPOL | 28.7918 |
QED | 0.273 |
Synth | 5.192 |
Natural Product Likeliness | 3.583 |
NR-PPAR-gamma | 0.044 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.452 |
CACO-2 | -5.573 |
MDCK | 0.000204553 |
BBB | 0.374 |
PPB | 0.62149 |
VDSS | 0.598 |
FU | 0.471137 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.031 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.204 |
CL | 6.171 |
T12 | 0.806 |
hERG | 0.043 |
Ames | 0.081 |
ROA | 0.804 |
SkinSen | 0.503 |
Carcinogencity | 0.717 |
EI | 0.133 |
Respiratory | 0.979 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.69712 |