Chemoinformaics analysis of [(1S,3R,5R,8E,10R,11R)-3,8-DIMETHYL-12-METHYLIDENE-13-OXO-4,14-DIOXATRICYCLO[9.3.0.03,5]TETRADEC-8-EN-10-YL] ACETATE
Molecular Weight | 306.358 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 42 |
Exact Molecular Weight | 306.147 | nRing | 3 |
Solubility: LogS | -3.539 | nHRing | 2 |
Solubility: LogP | 5.26 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 47.0694 |
nHD | 0 | BPOL | 29.0146 |
QED | 0.258 |
Synth | 5.858 |
Natural Product Likeliness | 1.906 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.368 |
HIA | 0.013 |
CACO-2 | -5.28 |
MDCK | 0.0000249 |
BBB | 0.168 |
PPB | 0.811275 |
VDSS | 0.803 |
FU | 0.190514 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.973 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.718 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.95 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.961 |
CL | 7.985 |
T12 | 0.251 |
hERG | 0.98 |
Ames | 0.078 |
ROA | 0.379 |
SkinSen | 0.841 |
Carcinogencity | 0.03 |
EI | 0.004 |
Respiratory | 0.559 |
NR-Aromatase | 0.431 |
Antiviral | Yes |
Prediction | 0.872071 |