Chemoinformaics analysis of Parishin C
Molecular Weight | 728.653 | nRot | 15 |
Heavy Atom Molecular Weight | 688.333 | nRig | 20 |
Exact Molecular Weight | 728.216 | nRing | 4 |
Solubility: LogS | -4.713 | nHRing | 2 |
Solubility: LogP | 3.161 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 19 | No. of Arom Bond | 12 |
nHA | 18 | APOL | 95.3497 |
nHD | 10 | BPOL | 53.1483 |
QED | 0.504 |
Synth | 5.668 |
Natural Product Likeliness | 3.839 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.494 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.705 |
MDCK | 0.0000533 |
BBB | 0.783 |
PPB | 0.768927 |
VDSS | 1.965 |
FU | 0.212155 |
CYP1A2-inh | 0.104 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.787 |
CYP3a4-inh | 0.156 |
CYP3a4-sub | 0.446 |
CL | 15.543 |
T12 | 0.068 |
hERG | 0.664 |
Ames | 0.583 |
ROA | 0.263 |
SkinSen | 0.202 |
Carcinogencity | 0.838 |
EI | 0.011 |
Respiratory | 0.962 |
NR-Aromatase | 0.031 |
Antiviral | Yes |
Prediction | 0.753665 |