Chemoinformaics analysis of Nepetalic acid
Molecular Weight | 184.235 | nRot | 3 |
Heavy Atom Molecular Weight | 168.107 | nRig | 7 |
Exact Molecular Weight | 184.11 | nRing | 1 |
Solubility: LogS | -1.18 | nHRing | 0 |
Solubility: LogP | 1.786 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 29.7747 |
nHD | 1 | BPOL | 17.7873 |
QED | 0.677 |
Synth | 4.003 |
Natural Product Likeliness | 2.18 |
NR-PPAR-gamma | 0.623 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.033 |
CACO-2 | -5.139 |
MDCK | 0.000293954 |
BBB | 0.964 |
PPB | 0.466282 |
VDSS | 0.661 |
FU | 0.433288 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.742 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.759 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.142 |
CL | 8.802 |
T12 | 0.903 |
hERG | 0.013 |
Ames | 0.009 |
ROA | 0.058 |
SkinSen | 0.941 |
Carcinogencity | 0.042 |
EI | 0.992 |
Respiratory | 0.281 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.943596 |