Chemoinformaics analysis of NOPOL
Molecular Weight | 166.264 | nRot | 2 |
Heavy Atom Molecular Weight | 148.12 | nRig | 8 |
Exact Molecular Weight | 166.136 | nRing | 3 |
Solubility: LogS | -3.628 | nHRing | 0 |
Solubility: LogP | 2.895 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 31.1743 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.624 |
Synth | 4.362 |
Natural Product Likeliness | 2.334 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.256 |
MDCK | 0.0000232 |
BBB | 0.984 |
PPB | 0.494634 |
VDSS | 1.037 |
FU | 0.40909 |
CYP1A2-inh | 0.13 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.441 |
CYP2c9-inh | 0.088 |
CYP2c9-sub | 0.747 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.393 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.208 |
CL | 11.459 |
T12 | 0.282 |
hERG | 0.003 |
Ames | 0.005 |
ROA | 0.018 |
SkinSen | 0.074 |
Carcinogencity | 0.27 |
EI | 0.932 |
Respiratory | 0.789 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.800432 |