Chemoinformaics analysis of Phenylbutazone
Molecular Weight | 308.381 | nRot | 5 |
Heavy Atom Molecular Weight | 288.221 | nRig | 18 |
Exact Molecular Weight | 308.152 | nRing | 3 |
Solubility: LogS | -3.48 | nHRing | 1 |
Solubility: LogP | 3.51 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 48.8699 |
nHD | 0 | BPOL | 24.0801 |
QED | 0.781 |
Synth | 2.215 |
Natural Product Likeliness | -0.279 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.179 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.781 |
MDCK | 0.0000199 |
BBB | 0.296 |
PPB | 0.962686 |
VDSS | 0.344 |
FU | 0.0309872 |
CYP1A2-inh | 0.876 |
CYP1A2-sub | 0.769 |
CYP2c19-inh | 0.704 |
CYP2c19-sub | 0.781 |
CYP2c9-inh | 0.863 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.191 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.724 |
CL | 1.113 |
T12 | 0.228 |
hERG | 0.019 |
Ames | 0.018 |
ROA | 0.025 |
SkinSen | 0.289 |
Carcinogencity | 0.187 |
EI | 0.372 |
Respiratory | 0.455 |
NR-Aromatase | 0.808 |
Antiviral | Yes |
Prediction | 0.64152 |