Chemoinformaics analysis of 2(3H)-Furanone, dihydro-3-methyl-, (R)-
Molecular Weight | 100.117 | nRot | 0 |
Heavy Atom Molecular Weight | 92.053 | nRig | 6 |
Exact Molecular Weight | 100.052 | nRing | 1 |
Solubility: LogS | -6.948 | nHRing | 1 |
Solubility: LogP | 7.624 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 5 | 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 | 15.2883 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.424 |
Synth | 2.202 |
Natural Product Likeliness | 0.428 |
NR-PPAR-gamma | 0.07 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.3 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.516 |
MDCK | 0.00000869 |
BBB | 0.247 |
PPB | 0.985248 |
VDSS | 2.487 |
FU | 0.00944045 |
CYP1A2-inh | 0.595 |
CYP1A2-sub | 0.494 |
CYP2c19-inh | 0.601 |
CYP2c19-sub | 0.217 |
CYP2c9-inh | 0.392 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.155 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.453 |
CYP3a4-sub | 0.217 |
CL | 5.339 |
T12 | 0.055 |
hERG | 0.18 |
Ames | 0.01 |
ROA | 0.095 |
SkinSen | 0.934 |
Carcinogencity | 0.066 |
EI | 0.989 |
Respiratory | 0.187 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.940861 |