Chemoinformaics analysis of (2S)-2-(DIMETHYLAMINO)-4-METHYL-N-[(3R,4S,7S,10Z)-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 | 1 |
Exact Molecular Weight | 500.336 | nRing | 3 |
Solubility: LogS | -4.161 | nHRing | 2 |
Solubility: LogP | 3.974 | 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 | 0.588 |
Synth | 2.571 |
Natural Product Likeliness | 1.225 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.337 |
MDCK | 0.0000198 |
BBB | 0.96 |
PPB | 0.950357 |
VDSS | 1.072 |
FU | 0.037756 |
CYP1A2-inh | 0.722 |
CYP1A2-sub | 0.704 |
CYP2c19-inh | 0.384 |
CYP2c19-sub | 0.884 |
CYP2c9-inh | 0.604 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.246 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.18 |
CL | 7.907 |
T12 | 0.493 |
hERG | 0.022 |
Ames | 0.004 |
ROA | 0.018 |
SkinSen | 0.544 |
Carcinogencity | 0.063 |
EI | 0.971 |
Respiratory | 0.052 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.683605 |