Chemoinformaics analysis of 5-PENTADECYLBENZENE-1,3-DIOL
Molecular Weight | 320.517 | nRot | 14 |
Heavy Atom Molecular Weight | 284.229 | nRig | 6 |
Exact Molecular Weight | 320.272 | nRing | 1 |
Solubility: LogS | -2.083 | nHRing | 0 |
Solubility: LogP | 2.387 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 60.6785 |
nHD | 2 | BPOL | 36.1155 |
QED | 0.702 |
Synth | 1.552 |
Natural Product Likeliness | 0.404 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.537 |
HIA | 0.004 |
CACO-2 | -4.311 |
MDCK | 0.0000247 |
BBB | 0.293 |
PPB | 0.872742 |
VDSS | 1.9 |
FU | 0.0795906 |
CYP1A2-inh | 0.945 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.697 |
CYP2c19-sub | 0.77 |
CYP2c9-inh | 0.314 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.726 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.168 |
CYP3a4-sub | 0.439 |
CL | 13.492 |
T12 | 0.871 |
hERG | 0.044 |
Ames | 0.068 |
ROA | 0.074 |
SkinSen | 0.775 |
Carcinogencity | 0.391 |
EI | 0.989 |
Respiratory | 0.534 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.586667 |