Chemoinformaics analysis of METHYL (1R,9R,10S,11R,12R,19R)-11-ACETYLOXY-12-ETHYL-4-[(13S,15R,17R)-17-ETHYL-13-METHOXYCARBONYL-1,11-DIAZATETRACYCLO[13.3.1.04,12.05,10]NONADECA-4(12),5,7,9-TETRAEN-13-YL]-10-HYDROXY-5-METHOXY-8-METHYL-8,16-DIAZAPENTACYCLO[10.6.1.01,9.02,7.016,19]NONADECA-2,4,6,13-TETRAENE-10-CARBOXYLATE
Molecular Weight | 794.99 | nRot | 7 |
Heavy Atom Molecular Weight | 736.526 | nRig | 1 |
Exact Molecular Weight | 794.425 | nRing | 9 |
Solubility: LogS | -7.767 | nHRing | 6 |
Solubility: LogP | 12.818 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 116 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 58 | 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 | 8 | No. of Arom Bond | 16 |
nHA | 11 | APOL | 126.31 |
nHD | 2 | BPOL | 73.434 |
QED | 0.085 |
Synth | 1.803 |
Natural Product Likeliness | 0.146 |
NR-PPAR-gamma | 0.073 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.271 |
MDCK | 0.00000279 |
BBB | 0.006 |
PPB | 0.989436 |
VDSS | 4.663 |
FU | 0.00768854 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.107 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.059 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.013 |
CL | 4.489 |
T12 | 0.021 |
hERG | 0.79 |
Ames | 0.007 |
ROA | 0.008 |
SkinSen | 0.981 |
Carcinogencity | 0.018 |
EI | 0.894 |
Respiratory | 0.603 |
NR-Aromatase | 0.047 |
Antiviral | Yes |
Prediction | 0.903694 |