Chemoinformaics analysis of 1-[(12s,13r,14r,19r,21s)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone
Molecular Weight | 352.434 | nRot | 0 |
Heavy Atom Molecular Weight | 328.242 | nRig | 28 |
Exact Molecular Weight | 352.179 | nRing | 6 |
Solubility: LogS | -2.628 | nHRing | 4 |
Solubility: LogP | 1.576 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 55.679 |
nHD | 1 | BPOL | 30.101 |
QED | 0.722 |
Synth | 5.741 |
Natural Product Likeliness | 2.525 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.946 |
Pgp-sub | 0.946 |
HIA | 0.019 |
CACO-2 | -4.573 |
MDCK | 0.0000239 |
BBB | 0.801 |
PPB | 0.585049 |
VDSS | 1.208 |
FU | 0.570151 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.454 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.179 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.099 |
CYP3a4-sub | 0.887 |
CL | 4.819 |
T12 | 0.772 |
hERG | 0.023 |
Ames | 0.027 |
ROA | 0.904 |
SkinSen | 0.165 |
Carcinogencity | 0.935 |
EI | 0.012 |
Respiratory | 0.97 |
NR-Aromatase | 0.076 |
Antiviral | No |
Prediction | 0.679737 |