Chemoinformaics analysis of ALPHA-NEPETALACTONE
Molecular Weight | 166.22 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 11 |
Exact Molecular Weight | 166.099 | nRing | 2 |
Solubility: LogS | -1.924 | nHRing | 1 |
Solubility: LogP | 2.334 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | 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 | 14 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 27.6391 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.515 |
Synth | 4.123 |
Natural Product Likeliness | 2.706 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.457 |
MDCK | 0.0000193 |
BBB | 0.996 |
PPB | 0.306856 |
VDSS | 1.015 |
FU | 0.73128 |
CYP1A2-inh | 0.512 |
CYP1A2-sub | 0.453 |
CYP2c19-inh | 0.178 |
CYP2c19-sub | 0.858 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.194 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.351 |
CYP3a4-inh | 0.142 |
CYP3a4-sub | 0.458 |
CL | 8.369 |
T12 | 0.622 |
hERG | 0.018 |
Ames | 0.011 |
ROA | 0.072 |
SkinSen | 0.906 |
Carcinogencity | 0.939 |
EI | 0.839 |
Respiratory | 0.534 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.918926 |