Chemoinformaics analysis of Pongachromene
Molecular Weight | 378.38 | nRot | 2 |
Heavy Atom Molecular Weight | 360.236 | nRig | 27 |
Exact Molecular Weight | 378.11 | nRing | 5 |
Solubility: LogS | -4.781 | nHRing | 3 |
Solubility: LogP | 4.759 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 53.5543 |
nHD | 0 | BPOL | 27.6057 |
QED | 0.659 |
Synth | 2.827 |
Natural Product Likeliness | 1.681 |
NR-PPAR-gamma | 0.253 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.775 |
MDCK | 0.0000284 |
BBB | 0.016 |
PPB | 0.952042 |
VDSS | 0.523 |
FU | 0.0471498 |
CYP1A2-inh | 0.939 |
CYP1A2-sub | 0.343 |
CYP2c19-inh | 0.961 |
CYP2c19-sub | 0.126 |
CYP2c9-inh | 0.897 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.902 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.943 |
CYP3a4-sub | 0.21 |
CL | 6.707 |
T12 | 0.141 |
hERG | 0.026 |
Ames | 0.45 |
ROA | 0.12 |
SkinSen | 0.152 |
Carcinogencity | 0.95 |
EI | 0.027 |
Respiratory | 0.884 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.704181 |