Chemoinformaics analysis of METHYL (1S,2R,4R,7E,9S,10S,11R)-9-ACETYLOXY-4-METHYL-12-METHYLIDENE-10-(2-METHYLPROP-2-ENOYLOXY)-13-OXO-3,14-DIOXATRICYCLO[9.3.0.02,4]TETRADEC-7-ENE-8-CARBOXYLATE
Molecular Weight | 434.441 | nRot | 4 |
Heavy Atom Molecular Weight | 408.233 | nRig | 16 |
Exact Molecular Weight | 434.158 | nRing | 3 |
Solubility: LogS | -2.605 | nHRing | 2 |
Solubility: LogP | 1.141 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 61.2946 |
nHD | 0 | BPOL | 38.2354 |
QED | 0.656 |
Synth | 2.377 |
Natural Product Likeliness | 0.865 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.101 |
HIA | 0.002 |
CACO-2 | -4.653 |
MDCK | 0.0000155 |
BBB | 0.671 |
PPB | 0.697352 |
VDSS | 1.697 |
FU | 0.277126 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.385 |
CYP2c19-inh | 0.667 |
CYP2c19-sub | 0.36 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.674 |
CYP2d6-inh | 0.895 |
CYP2d6-sub | 0.435 |
CYP3a4-inh | 0.63 |
CYP3a4-sub | 0.17 |
CL | 10.214 |
T12 | 0.601 |
hERG | 0.022 |
Ames | 0.548 |
ROA | 0.033 |
SkinSen | 0.175 |
Carcinogencity | 0.925 |
EI | 0.064 |
Respiratory | 0.041 |
NR-Aromatase | 0.027 |
Antiviral | Yes |
Prediction | 0.743519 |