Chemoinformaics analysis of Halfordinol
Molecular Weight | 238.246 | nRot | 2 |
Heavy Atom Molecular Weight | 228.166 | nRig | 17 |
Exact Molecular Weight | 238.074 | nRing | 3 |
Solubility: LogS | -3.291 | nHRing | 2 |
Solubility: LogP | 2.704 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 17 |
No. of Oxygen atom | 2 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 33.8519 |
nHD | 1 | BPOL | 14.0481 |
QED | 0.745 |
Synth | 2.065 |
Natural Product Likeliness | -0.73 |
NR-PPAR-gamma | 0.595 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.48 |
MDCK | 0.0000194 |
BBB | 0.196 |
PPB | 0.92229 |
VDSS | 2.549 |
FU | 0.0902951 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0.894 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.375 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.862 |
CYP2d6-sub | 0.637 |
CYP3a4-inh | 0.922 |
CYP3a4-sub | 0.191 |
CL | 9.132 |
T12 | 0.695 |
hERG | 0.053 |
Ames | 0.012 |
ROA | 0.432 |
SkinSen | 0.361 |
Carcinogencity | 0.72 |
EI | 0.286 |
Respiratory | 0.532 |
NR-Aromatase | 0.974 |
Antiviral | No |
Prediction | 0.679131 |