Chemoinformaics analysis of (4-(24-Hydroxyl-1-oxo-5-n-propyltetracosanyl)-phenol)
Molecular Weight | 502.824 | nRot | 26 |
Heavy Atom Molecular Weight | 444.36 | nRig | 7 |
Exact Molecular Weight | 502.439 | nRing | 1 |
Solubility: LogS | -4.116 | nHRing | 0 |
Solubility: LogP | 10.522 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 96.19 |
nHD | 2 | BPOL | 59.054 |
QED | 0.098 |
Synth | 2.872 |
Natural Product Likeliness | 0.554 |
NR-PPAR-gamma | 0.783 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.107 |
MDCK | 0.0000066 |
BBB | 0.005 |
PPB | 0.974679 |
VDSS | 2.264 |
FU | 0.00355986 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.137 |
CYP2c19-inh | 0.222 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.237 |
CYP2d6-sub | 0.052 |
CYP3a4-inh | 0.23 |
CYP3a4-sub | 0.024 |
CL | 5.146 |
T12 | 0.104 |
hERG | 0.52 |
Ames | 0.012 |
ROA | 0.016 |
SkinSen | 0.974 |
Carcinogencity | 0.021 |
EI | 0.951 |
Respiratory | 0.647 |
NR-Aromatase | 0.232 |
Antiviral | Yes |
Prediction | 0.589141 |