Chemoinformaics analysis of GAMMA-DECALACTONE
Molecular Weight | 170.252 | nRot | 5 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 170.131 | nRing | 1 |
Solubility: LogS | -3.037 | nHRing | 1 |
Solubility: LogP | 3.25 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | 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 | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
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 | 30.3063 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.468 |
Synth | 2.683 |
Natural Product Likeliness | 1.94 |
NR-PPAR-gamma | 0.951 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.965 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.483 |
MDCK | 0.0000415 |
BBB | 0.931 |
PPB | 0.907318 |
VDSS | 0.683 |
FU | 0.109626 |
CYP1A2-inh | 0.28 |
CYP1A2-sub | 0.268 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.303 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.895 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.328 |
CYP3a4-inh | 0.176 |
CYP3a4-sub | 0.209 |
CL | 8.651 |
T12 | 0.678 |
hERG | 0.021 |
Ames | 0.025 |
ROA | 0.017 |
SkinSen | 0.935 |
Carcinogencity | 0.619 |
EI | 0.908 |
Respiratory | 0.179 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.927007 |