Chemoinformaics analysis of Preremirol
Molecular Weight | 250.294 | nRot | 4 |
Heavy Atom Molecular Weight | 232.15 | nRig | 8 |
Exact Molecular Weight | 250.121 | nRing | 1 |
Solubility: LogS | -3.161 | nHRing | 0 |
Solubility: LogP | 3.253 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 38.5903 |
nHD | 2 | BPOL | 20.6617 |
QED | 0.637 |
Synth | 2.564 |
Natural Product Likeliness | 1.97 |
NR-PPAR-gamma | 0.797 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0.025 |
HIA | 0.025 |
CACO-2 | -4.684 |
MDCK | 0.0000131 |
BBB | 0.079 |
PPB | 0.948417 |
VDSS | 1.124 |
FU | 0.0686619 |
CYP1A2-inh | 0.937 |
CYP1A2-sub | 0.902 |
CYP2c19-inh | 0.613 |
CYP2c19-sub | 0.33 |
CYP2c9-inh | 0.602 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.748 |
CYP2d6-sub | 0.476 |
CYP3a4-inh | 0.261 |
CYP3a4-sub | 0.203 |
CL | 13.782 |
T12 | 0.691 |
hERG | 0.008 |
Ames | 0.039 |
ROA | 0.47 |
SkinSen | 0.648 |
Carcinogencity | 0.102 |
EI | 0.677 |
Respiratory | 0.62 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.621474 |