Chemoinformaics analysis of METHYL (1R,12R,13Z,18R)-13-ETHYLIDENE-5-[(1R,9R,12R,13E,18S)-13-ETHYLIDENE-5-METHOXY-18-METHOXYCARBONYL-8-METHYL-8,15-DIAZAPENTACYCLO[10.5.1.01,9.02,7.010,15]OCTADECA-2(7),3,5-TRIEN-4-YL]-4-METHOXY-8-METHYL-8,15-DIAZAPENTACYCLO[10.5.1.01,9.02,7.09,15]OCTADECA-2(7),3,5-TRIENE-18-CARBOXYLATE
Molecular Weight | 734.938 | nRot | 5 |
Heavy Atom Molecular Weight | 680.506 | nRig | 8 |
Exact Molecular Weight | 734.404 | nRing | 11 |
Solubility: LogS | -2.976 | nHRing | 7 |
Solubility: LogP | 0.998 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 44 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 118.699 |
nHD | 0 | BPOL | 69.6932 |
QED | 0.571 |
Synth | 2.108 |
Natural Product Likeliness | 0.49 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.005 |
HIA | 0.023 |
CACO-2 | -4.579 |
MDCK | 0.000022 |
BBB | 0.973 |
PPB | 0.596847 |
VDSS | 1.051 |
FU | 0.233629 |
CYP1A2-inh | 0.826 |
CYP1A2-sub | 0.88 |
CYP2c19-inh | 0.525 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.095 |
CYP3a4-sub | 0.552 |
CL | 9.789 |
T12 | 0.406 |
hERG | 0.114 |
Ames | 0.042 |
ROA | 0.793 |
SkinSen | 0.346 |
Carcinogencity | 0.035 |
EI | 0.945 |
Respiratory | 0.964 |
NR-Aromatase | 0.101 |
Antiviral | Yes |
Prediction | 0.915356 |