Chemoinformaics analysis of RETENE
Molecular Weight | 234.342 | nRot | 1 |
Heavy Atom Molecular Weight | 216.198 | nRig | 16 |
Exact Molecular Weight | 234.141 | nRing | 3 |
Solubility: LogS | -7.059 | nHRing | 0 |
Solubility: LogP | 6.015 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
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 | 3 |
nHetero | 0 | 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 | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 0 | No. of Arom Bond | 16 |
nHA | 0 | APOL | 42.0623 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.493 |
Synth | 1.783 |
Natural Product Likeliness | -0.17 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.431 |
Pgp-sub | 0.078 |
HIA | 0.006 |
CACO-2 | -4.711 |
MDCK | 0.0000132 |
BBB | 0.415 |
PPB | 0.982908 |
VDSS | 1.68 |
FU | 0.00934032 |
CYP1A2-inh | 0.919 |
CYP1A2-sub | 0.641 |
CYP2c19-inh | 0.611 |
CYP2c19-sub | 0.334 |
CYP2c9-inh | 0.468 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0.774 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.391 |
CYP3a4-sub | 0.375 |
CL | 5.519 |
T12 | 0.056 |
hERG | 0.082 |
Ames | 0.867 |
ROA | 0.193 |
SkinSen | 0.893 |
Carcinogencity | 0.844 |
EI | 0.995 |
Respiratory | 0.086 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.700088 |