Chemoinformaics analysis of PSEUDOASPIDIN
Molecular Weight | 460.523 | nRot | 10 |
Heavy Atom Molecular Weight | 428.267 | nRig | 14 |
Exact Molecular Weight | 460.21 | nRing | 2 |
Solubility: LogS | -4.055 | nHRing | 0 |
Solubility: LogP | 5.655 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 69.5034 |
nHD | 4 | BPOL | 37.3106 |
QED | 0.375 |
Synth | 3.113 |
Natural Product Likeliness | 0.811 |
NR-PPAR-gamma | 0.285 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.57 |
Pgp-sub | 0.193 |
HIA | 0.091 |
CACO-2 | -5.275 |
MDCK | 0.0000146 |
BBB | 0.002 |
PPB | 0.978219 |
VDSS | 0.483 |
FU | 0.0185909 |
CYP1A2-inh | 0.083 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.316 |
CYP2c19-sub | 0.723 |
CYP2c9-inh | 0.683 |
CYP2c9-sub | 0.796 |
CYP2d6-inh | 0.074 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.14 |
CYP3a4-sub | 0.282 |
CL | 6.552 |
T12 | 0.286 |
hERG | 0.092 |
Ames | 0.05 |
ROA | 0.106 |
SkinSen | 0.947 |
Carcinogencity | 0.035 |
EI | 0.892 |
Respiratory | 0.033 |
NR-Aromatase | 0.803 |
Antiviral | Yes |
Prediction | 0.855709 |