Chemoinformaics analysis of propterol b
Molecular Weight | 244.29 | nRot | 4 |
Heavy Atom Molecular Weight | 228.162 | nRig | 12 |
Exact Molecular Weight | 244.11 | nRing | 2 |
Solubility: LogS | -2.229 | nHRing | 0 |
Solubility: LogP | 2.139 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 38.1247 |
nHD | 3 | BPOL | 16.0513 |
QED | 0.773 |
Synth | 1.831 |
Natural Product Likeliness | 0.582 |
NR-PPAR-gamma | 0.095 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.047 |
Pgp-sub | 0.407 |
HIA | 0.444 |
CACO-2 | -4.573 |
MDCK | 0.0000128 |
BBB | 0.054 |
PPB | 0.905973 |
VDSS | 1.029 |
FU | 0.158892 |
CYP1A2-inh | 0.624 |
CYP1A2-sub | 0.246 |
CYP2c19-inh | 0.864 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.676 |
CYP2c9-sub | 0.866 |
CYP2d6-inh | 0.852 |
CYP2d6-sub | 0.868 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.585 |
CL | 17.131 |
T12 | 0.879 |
hERG | 0.141 |
Ames | 0.066 |
ROA | 0.239 |
SkinSen | 0.931 |
Carcinogencity | 0.341 |
EI | 0.985 |
Respiratory | 0.041 |
NR-Aromatase | 0.203 |
Antiviral | No |
Prediction | 0.598482 |