Chemoinformaics analysis of 5-(PENTADECA-8,11,14-TRIEN-1-YL)RESORCINOL
Molecular Weight | 314.469 | nRot | 12 |
Heavy Atom Molecular Weight | 284.229 | nRig | 9 |
Exact Molecular Weight | 314.225 | nRing | 1 |
Solubility: LogS | -4.023 | nHRing | 0 |
Solubility: LogP | 6.616 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | 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 | 30 | 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 | 56.6778 |
nHD | 2 | BPOL | 30.0962 |
QED | 0.363 |
Synth | 2.736 |
Natural Product Likeliness | 1.535 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.766 |
MDCK | 0.0000197 |
BBB | 0.188 |
PPB | 0.991308 |
VDSS | 2.341 |
FU | 0.0130046 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.158 |
CYP2c19-inh | 0.946 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.802 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.963 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.844 |
CYP3a4-sub | 0.083 |
CL | 9.534 |
T12 | 0.771 |
hERG | 0.011 |
Ames | 0.037 |
ROA | 0.016 |
SkinSen | 0.971 |
Carcinogencity | 0.138 |
EI | 0.986 |
Respiratory | 0.887 |
NR-Aromatase | 0.622 |
Antiviral | Yes |
Prediction | 0.565766 |