Chemoinformaics analysis of 5-METHYL-1-[4-(5-METHYL-2-OXO-4-PHENYL-1,5-DIAZOCAN-1-YL)BUTYL]-4-PHENYL-1,5-DIAZOCAN-2-ONE
Molecular Weight | 490.692 | nRot | 7 |
Heavy Atom Molecular Weight | 448.356 | nRig | 30 |
Exact Molecular Weight | 490.331 | nRing | 4 |
Solubility: LogS | -1.713 | nHRing | 2 |
Solubility: LogP | 2.27 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 84.1093 |
nHD | 0 | BPOL | 50.7107 |
QED | 0.541 |
Synth | 3.315 |
Natural Product Likeliness | -0.352 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.047 |
Pgp-sub | 0.656 |
HIA | 0.665 |
CACO-2 | -5.635 |
MDCK | 0.00000944 |
BBB | 0.857 |
PPB | 0.837914 |
VDSS | 1.742 |
FU | 0.266091 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.386 |
CYP2c19-inh | 0.119 |
CYP2c19-sub | 0.976 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.742 |
CYP2d6-sub | 0.751 |
CYP3a4-inh | 0.696 |
CYP3a4-sub | 0.928 |
CL | 10.368 |
T12 | 0.144 |
hERG | 0.288 |
Ames | 0.005 |
ROA | 0.163 |
SkinSen | 0.786 |
Carcinogencity | 0.047 |
EI | 0.008 |
Respiratory | 0.368 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.701268 |