Chemoinformaics analysis of Karanjin
Molecular Weight | 292.29 | nRot | 2 |
Heavy Atom Molecular Weight | 280.194 | nRig | 22 |
Exact Molecular Weight | 292.074 | nRing | 4 |
Solubility: LogS | -5.007 | nHRing | 2 |
Solubility: LogP | 3.992 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 19 |
No. of Oxygen atom | 4 | No. of Arom Bond | 21 |
nHA | 4 | APOL | 41.2695 |
nHD | 0 | BPOL | 18.1145 |
QED | 0.555 |
Synth | 2.271 |
Natural Product Likeliness | 0.839 |
NR-PPAR-gamma | 0.569 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.73 |
MDCK | 0.0000263 |
BBB | 0.014 |
PPB | 0.931859 |
VDSS | 0.607 |
FU | 0.0633516 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.72 |
CYP2c19-inh | 0.882 |
CYP2c19-sub | 0.085 |
CYP2c9-inh | 0.761 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.332 |
CYP2d6-sub | 0.64 |
CYP3a4-inh | 0.577 |
CYP3a4-sub | 0.187 |
CL | 3.623 |
T12 | 0.238 |
hERG | 0.012 |
Ames | 0.435 |
ROA | 0.482 |
SkinSen | 0.088 |
Carcinogencity | 0.835 |
EI | 0.531 |
Respiratory | 0.74 |
NR-Aromatase | 0.904 |
Antiviral | Yes |
Prediction | 0.540724 |