Chemoinformaics analysis of METHYL (1R,10S,11R,12R)-11-ACETYLOXY-12-ETHYL-4-[(Z)-1-[(1S,15R,16R)-16-ETHYL-16-HYDROXY-3,13-DIAZATETRACYCLO[11.2.2.02,10.04,9]HEPTADECA-2(10),4,6,8-TETRAEN-15-YL]-3-METHOXY-3-OXOPROP-1-EN-2-YL]-10-HYDROXY-5-METHOXY-8-METHYL-8,16-DIAZAPENTACYCLO[10.6.1.01,9.02,7.016,19]NONADECA-2(7),3,5,13-TETRAENE-10-CARBOXYLATE
Molecular Weight | 808.973 | nRot | 8 |
Heavy Atom Molecular Weight | 752.525 | nRig | 0 |
Exact Molecular Weight | 808.405 | nRing | 10 |
Solubility: LogS | -7.514 | nHRing | 7 |
Solubility: LogP | 12.591 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 115 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 46 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 9 | No. of Arom Bond | 16 |
nHA | 12 | APOL | 125.778 |
nHD | 3 | BPOL | 71.4276 |
QED | 0.117 |
Synth | 1.734 |
Natural Product Likeliness | 0.397 |
NR-PPAR-gamma | 0.156 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.542 |
HIA | 0.005 |
CACO-2 | -5.259 |
MDCK | 0.00000416 |
BBB | 0.002 |
PPB | 1.00239 |
VDSS | 3.729 |
FU | 0.00796978 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.013 |
CYP3a4-inh | 0.133 |
CYP3a4-sub | 0.011 |
CL | 4.937 |
T12 | 0.009 |
hERG | 0.724 |
Ames | 0.004 |
ROA | 0.006 |
SkinSen | 0.975 |
Carcinogencity | 0.013 |
EI | 0.92 |
Respiratory | 0.222 |
NR-Aromatase | 0.085 |
Antiviral | Yes |
Prediction | 0.92361 |