Chemoinformaics analysis of (2s,3s)-2-(dimethylamino)-3-methyl-n-[(3r,4s,7s,10e)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide
Molecular Weight | 500.684 | nRot | 8 |
Heavy Atom Molecular Weight | 456.332 | nRig | 21 |
Exact Molecular Weight | 500.336 | nRing | 3 |
Solubility: LogS | -4.362 | nHRing | 2 |
Solubility: LogP | 4.018 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 83.7069 |
nHD | 3 | BPOL | 51.9011 |
QED | 0.599 |
Synth | 5.731 |
Natural Product Likeliness | 1.078 |
NR-PPAR-gamma | 0.116 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.99 |
Pgp-sub | 0.076 |
HIA | 0.033 |
CACO-2 | -5.23 |
MDCK | 0.00000888 |
BBB | 0.356 |
PPB | 0.830987 |
VDSS | 1.409 |
FU | 0.0400463 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.149 |
CYP2c19-inh | 0.766 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.856 |
CYP2c9-sub | 0.65 |
CYP2d6-inh | 0.265 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.934 |
CYP3a4-sub | 0.714 |
CL | 6.095 |
T12 | 0.197 |
hERG | 0.563 |
Ames | 0.086 |
ROA | 0.287 |
SkinSen | 0.045 |
Carcinogencity | 0.158 |
EI | 0.006 |
Respiratory | 0.797 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.681514 |