Chemoinformaics analysis of (13z)-10-butan-2-yl-6-[2-(dimethylamino)-3-(1h-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
Molecular Weight | 587.721 | nRot | 7 |
Heavy Atom Molecular Weight | 546.393 | nRig | 34 |
Exact Molecular Weight | 587.311 | nRing | 5 |
Solubility: LogS | -4.041 | nHRing | 3 |
Solubility: LogP | 3.904 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 91.9585 |
nHD | 3 | BPOL | 52.3375 |
QED | 0.438 |
Synth | 5.622 |
Natural Product Likeliness | 0.602 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.23 |
HIA | 0.018 |
CACO-2 | -5.39 |
MDCK | 0.00000483 |
BBB | 0.542 |
PPB | 0.911733 |
VDSS | 1.318 |
FU | 0.0351781 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.634 |
CYP2c19-inh | 0.873 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.85 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.701 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.967 |
CYP3a4-sub | 0.868 |
CL | 8.355 |
T12 | 0.81 |
hERG | 0.694 |
Ames | 0.052 |
ROA | 0.551 |
SkinSen | 0.051 |
Carcinogencity | 0.153 |
EI | 0.005 |
Respiratory | 0.332 |
NR-Aromatase | 0.887 |
Antiviral | Yes |
Prediction | 0.955295 |