Chemoinformaics analysis of gamma-Heptalactone
Molecular Weight | 128.171 | nRot | 2 |
Heavy Atom Molecular Weight | 116.075 | nRig | 6 |
Exact Molecular Weight | 128.084 | nRing | 1 |
Solubility: LogS | -1.871 | nHRing | 1 |
Solubility: LogP | 1.757 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 7 | 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 | 21.2955 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.527 |
Synth | 2.931 |
Natural Product Likeliness | 2.211 |
NR-PPAR-gamma | 0.919 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.35 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.362 |
MDCK | 0.0000726 |
BBB | 0.985 |
PPB | 0.64184 |
VDSS | 0.631 |
FU | 0.429988 |
CYP1A2-inh | 0.151 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.503 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.823 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.572 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.251 |
CL | 10.7 |
T12 | 0.812 |
hERG | 0.01 |
Ames | 0.04 |
ROA | 0.016 |
SkinSen | 0.81 |
Carcinogencity | 0.854 |
EI | 0.905 |
Respiratory | 0.066 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.952434 |