Chemoinformaics analysis of PUNICACORTEIN-D
Molecular Weight | 990.744 | nRot | 1 |
Heavy Atom Molecular Weight | 960.504 | nRig | 67 |
Exact Molecular Weight | 990.113 | nRing | 12 |
Solubility: LogS | -4.241 | nHRing | 6 |
Solubility: LogP | 3.852 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 6 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 10 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 48 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 40 |
No. of Oxygen atom | 24 | No. of Arom Bond | 42 |
nHA | 24 | APOL | 119.412 |
nHD | 14 | BPOL | 43.9842 |
QED | 0.062 |
Synth | 7.714 |
Natural Product Likeliness | 0.926 |
NR-PPAR-gamma | 0.352 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.319 |
Pgp-sub | 0.001 |
HIA | 1 |
CACO-2 | -6.999 |
MDCK | 0.00000308 |
BBB | 0 |
PPB | 0.901992 |
VDSS | 0.189 |
FU | 0.701142 |
CYP1A2-inh | 0.247 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.021 |
CYP2c9-inh | 0.249 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.001 |
CL | 7.762 |
T12 | 0.862 |
hERG | 0.002 |
Ames | 0.058 |
ROA | 0.002 |
SkinSen | 0.881 |
Carcinogencity | 0.011 |
EI | 0.892 |
Respiratory | 0 |
NR-Aromatase | 0.481 |
Antiviral | Yes |
Prediction | 0.707808 |