Chemoinformaics analysis of [(12s,15r,16r)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl] acetate
Molecular Weight | 392.407 | nRot | 2 |
Heavy Atom Molecular Weight | 372.247 | nRig | 27 |
Exact Molecular Weight | 392.126 | nRing | 5 |
Solubility: LogS | -5.284 | nHRing | 3 |
Solubility: LogP | 4.621 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 56.5579 |
nHD | 0 | BPOL | 28.7441 |
QED | 0.614 |
Synth | 3.773 |
Natural Product Likeliness | 1.928 |
NR-PPAR-gamma | 0.577 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.669 |
MDCK | 0.0000586 |
BBB | 0.041 |
PPB | 0.88773 |
VDSS | 1.502 |
FU | 0.0866146 |
CYP1A2-inh | 0.386 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.447 |
CYP2c19-sub | 0.174 |
CYP2c9-inh | 0.483 |
CYP2c9-sub | 0.51 |
CYP2d6-inh | 0.589 |
CYP2d6-sub | 0.252 |
CYP3a4-inh | 0.225 |
CYP3a4-sub | 0.178 |
CL | 1.672 |
T12 | 0.134 |
hERG | 0.018 |
Ames | 0.725 |
ROA | 0.48 |
SkinSen | 0.177 |
Carcinogencity | 0.485 |
EI | 0.068 |
Respiratory | 0.513 |
NR-Aromatase | 0.92 |
Antiviral | Yes |
Prediction | 0.921866 |