Chemoinformaics analysis of [(1R,6R,7R,10S,15R,16S,17S,18S,19S,20S)-19,20-DIACETYLOXY-6-(FURAN-3-YL)-16-(2-METHOXY-2-OXOETHYL)-7,12,15,17-TETRAMETHYL-4-OXO-5,11,13,21-TETRAOXAHEPTACYCLO[10.8.1.114,17.01,10.02,7.010,15.014,19]DOCOS-2-EN-18-YL] 2,3-DIMETHYLOXIRANE-2-CARBOXYLATE
Molecular Weight | 740.755 | nRot | 7 |
Heavy Atom Molecular Weight | 696.403 | nRig | 41 |
Exact Molecular Weight | 740.268 | nRing | 9 |
Solubility: LogS | -4.782 | nHRing | 5 |
Solubility: LogP | 3.41 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 38 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 15 | No. of Arom Bond | 5 |
nHA | 15 | APOL | 104.829 |
nHD | 0 | BPOL | 65.8411 |
QED | 0.225 |
Synth | 7.978 |
Natural Product Likeliness | 2.451 |
NR-PPAR-gamma | 0.861 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.247 |
HIA | 0.276 |
CACO-2 | -5.301 |
MDCK | 0.0000592 |
BBB | 0.927 |
PPB | 0.748611 |
VDSS | 1.683 |
FU | 0.184225 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.997 |
CYP2c19-inh | 0.275 |
CYP2c19-sub | 0.625 |
CYP2c9-inh | 0.61 |
CYP2c9-sub | 0.002 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.041 |
CYP3a4-inh | 0.851 |
CYP3a4-sub | 0.952 |
CL | 3.407 |
T12 | 0.011 |
hERG | 0.087 |
Ames | 0.845 |
ROA | 1 |
SkinSen | 0.022 |
Carcinogencity | 0.979 |
EI | 0.028 |
Respiratory | 0.974 |
NR-Aromatase | 0.58 |
Antiviral | Yes |
Prediction | 0.883781 |