Chemoinformaics analysis of (1R,9Z,11S,13S,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-DI(ETHYLIDENE)-8,14,24,30-TETRAZAUNDECACYCLO[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]OCTATRIACONTA-2,4,6,9,18,20,22,25-OCTAENE
Molecular Weight | 552.766 | nRot | 0 |
Heavy Atom Molecular Weight | 512.446 | nRig | 12 |
Exact Molecular Weight | 552.325 | nRing | 11 |
Solubility: LogS | -0.052 | nHRing | 7 |
Solubility: LogP | -3.292 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 38 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 0 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 94.5317 |
nHD | 0 | BPOL | 46.9683 |
QED | 0.244 |
Synth | 4.201 |
Natural Product Likeliness | 1.536 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.948 |
HIA | 0.993 |
CACO-2 | -5.726 |
MDCK | 0.000315781 |
BBB | 0.516 |
PPB | 0.153334 |
VDSS | 0.283 |
FU | 0.612289 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.069 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.001 |
CL | 1.271 |
T12 | 0.497 |
hERG | 0.066 |
Ames | 0.098 |
ROA | 0.062 |
SkinSen | 0.011 |
Carcinogencity | 0.011 |
EI | 0.007 |
Respiratory | 0.02 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.79859 |