Chemoinformaics analysis of NEPETASIDE
Molecular Weight | 346.376 | nRot | 3 |
Heavy Atom Molecular Weight | 320.168 | nRig | 17 |
Exact Molecular Weight | 346.163 | nRing | 3 |
Solubility: LogS | -1.008 | nHRing | 2 |
Solubility: LogP | -0.653 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 50.4726 |
nHD | 4 | BPOL | 32.1594 |
QED | 0.462 |
Synth | 4.704 |
Natural Product Likeliness | 2.623 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.117 |
HIA | 0.824 |
CACO-2 | -5.405 |
MDCK | 0.000221368 |
BBB | 0.371 |
PPB | 0.160733 |
VDSS | 0.652 |
FU | 0.66134 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.71 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.115 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.158 |
CL | 2.555 |
T12 | 0.457 |
hERG | 0.012 |
Ames | 0.095 |
ROA | 0.276 |
SkinSen | 0.02 |
Carcinogencity | 0.148 |
EI | 0.009 |
Respiratory | 0.027 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.89031 |