Chemoinformaics analysis of REPENOL
Molecular Weight | 388.284 | nRot | 1 |
Heavy Atom Molecular Weight | 376.188 | nRig | 23 |
Exact Molecular Weight | 388.043 | nRing | 4 |
Solubility: LogS | -3.891 | nHRing | 2 |
Solubility: LogP | 1.344 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 46.0815 |
nHD | 4 | BPOL | 20.7185 |
QED | 0.361 |
Synth | 3.719 |
Natural Product Likeliness | 1.941 |
NR-PPAR-gamma | 0.27 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 0.346 |
HIA | 0.018 |
CACO-2 | -5.286 |
MDCK | 0.0000332 |
BBB | 0.01 |
PPB | 0.942432 |
VDSS | 0.94 |
FU | 0.102415 |
CYP1A2-inh | 0.518 |
CYP1A2-sub | 0.702 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.715 |
CYP2c9-sub | 0.639 |
CYP2d6-inh | 0.28 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.197 |
CYP3a4-sub | 0.136 |
CL | 3.933 |
T12 | 0.909 |
hERG | 0.002 |
Ames | 0.893 |
ROA | 0.537 |
SkinSen | 0.29 |
Carcinogencity | 0.75 |
EI | 0.733 |
Respiratory | 0.32 |
NR-Aromatase | 0.159 |
Antiviral | Yes |
Prediction | 0.772236 |