Chemoinformaics analysis of Nepetalactam
Molecular Weight | 165.236 | nRot | 0 |
Heavy Atom Molecular Weight | 150.116 | nRig | 11 |
Exact Molecular Weight | 165.115 | nRing | 2 |
Solubility: LogS | -1.887 | nHRing | 1 |
Solubility: LogP | 1.908 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.6039 |
nHD | 1 | BPOL | 16.4861 |
QED | 0.539 |
Synth | 4.513 |
Natural Product Likeliness | 1.143 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.019 |
CACO-2 | -4.516 |
MDCK | 0.0000267 |
BBB | 0.867 |
PPB | 0.432444 |
VDSS | 1.162 |
FU | 0.452579 |
CYP1A2-inh | 0.207 |
CYP1A2-sub | 0.613 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.352 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.607 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.62 |
CL | 12.949 |
T12 | 0.461 |
hERG | 0.008 |
Ames | 0.352 |
ROA | 0.129 |
SkinSen | 0.059 |
Carcinogencity | 0.894 |
EI | 0.407 |
Respiratory | 0.583 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.937218 |