Chemoinformaics analysis of NEOPELLINE
Molecular Weight | 583.722 | nRot | 8 |
Heavy Atom Molecular Weight | 538.362 | nRig | 32 |
Exact Molecular Weight | 583.315 | nRing | 7 |
Solubility: LogS | -4.476 | nHRing | 1 |
Solubility: LogP | 2.452 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 92.6317 |
nHD | 1 | BPOL | 57.2703 |
QED | 0.463 |
Synth | 6.979 |
Natural Product Likeliness | 2.971 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.245 |
HIA | 0.746 |
CACO-2 | -5.154 |
MDCK | 0.000072 |
BBB | 0.335 |
PPB | 0.224167 |
VDSS | 1.664 |
FU | 0.434293 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0.19 |
CYP2d6-sub | 0.2 |
CYP3a4-inh | 0.418 |
CYP3a4-sub | 0.475 |
CL | 12.831 |
T12 | 0.016 |
hERG | 0.684 |
Ames | 0.035 |
ROA | 0.84 |
SkinSen | 0.011 |
Carcinogencity | 0.012 |
EI | 0.004 |
Respiratory | 0.976 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.770314 |