Chemoinformaics analysis of Butanolide
Molecular Weight | 242.315 | nRot | 7 |
Heavy Atom Molecular Weight | 220.139 | nRig | 5 |
Exact Molecular Weight | 242.152 | nRing | 1 |
Solubility: LogS | -2.639 | nHRing | 1 |
Solubility: LogP | 2.482 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 39.5874 |
nHD | 2 | BPOL | 24.6746 |
QED | 0.643 |
Synth | 3.3 |
Natural Product Likeliness | 1.055 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.023 |
HIA | 0.015 |
CACO-2 | -4.535 |
MDCK | 0.0000151 |
BBB | 0.826 |
PPB | 0.90622 |
VDSS | 2.787 |
FU | 0.142921 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.209 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.119 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.826 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.269 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.123 |
CL | 10.231 |
T12 | 0.913 |
hERG | 0.006 |
Ames | 0.013 |
ROA | 0.917 |
SkinSen | 0.455 |
Carcinogencity | 0.599 |
EI | 0.041 |
Respiratory | 0.208 |
NR-Aromatase | 0.119 |
Antiviral | Yes |
Prediction | 0.745204 |