Chemoinformaics analysis of 1-Phenylbutane-1,4-diol
Molecular Weight | 166.22 | nRot | 4 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 166.099 | nRing | 1 |
Solubility: LogS | -0.808 | nHRing | 0 |
Solubility: LogP | 0.867 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 27.6391 |
nHD | 2 | BPOL | 14.0449 |
QED | 0.711 |
Synth | 2.147 |
Natural Product Likeliness | 0.7 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.006 |
HIA | 0.444 |
CACO-2 | -4.485 |
MDCK | 0.0000237 |
BBB | 0.46 |
PPB | 0.241718 |
VDSS | 2.085 |
FU | 0.665859 |
CYP1A2-inh | 0.103 |
CYP1A2-sub | 0.39 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.119 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.155 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.427 |
CL | 9.005 |
T12 | 0.709 |
hERG | 0.039 |
Ames | 0.013 |
ROA | 0.039 |
SkinSen | 0.473 |
Carcinogencity | 0.043 |
EI | 0.976 |
Respiratory | 0.023 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.893554 |