Chemoinformaics analysis of Jatrorrhizine
Molecular Weight | 338.383 | nRot | 3 |
Heavy Atom Molecular Weight | 318.223 | nRig | 21 |
Exact Molecular Weight | 338.139 | nRing | 4 |
Solubility: LogS | -5.308 | nHRing | 2 |
Solubility: LogP | 3.526 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 51.0439 |
nHD | 1 | BPOL | 26.9821 |
QED | 0.746 |
Synth | 2.74 |
Natural Product Likeliness | 1.465 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.999 |
HIA | 0.015 |
CACO-2 | -5.105 |
MDCK | 0.0000188 |
BBB | 0.787 |
PPB | 0.856704 |
VDSS | 1.047 |
FU | 0.0758726 |
CYP1A2-inh | 0.425 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.724 |
CYP2d6-inh | 0.444 |
CYP2d6-sub | 0.923 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.384 |
CL | 10.517 |
T12 | 0.497 |
hERG | 0.281 |
Ames | 0.307 |
ROA | 0.156 |
SkinSen | 0.916 |
Carcinogencity | 0.102 |
EI | 0.061 |
Respiratory | 0.876 |
NR-Aromatase | 0.853 |
Antiviral | Yes |
Prediction | 0.823562 |