Chemoinformaics analysis of 2-Butenoic acid, 2-methyl-, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b,9a-dihydroxy-1,1,6,8-tetramethyl-3-((2-methyl-1-oxopropoxy)methyl)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta(E),9aalpha))-
Molecular Weight | 500.632 | nRot | 5 |
Heavy Atom Molecular Weight | 460.312 | nRig | 22 |
Exact Molecular Weight | 500.277 | nRing | 4 |
Solubility: LogS | -4.749 | nHRing | 0 |
Solubility: LogP | 3.676 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 80.7157 |
nHD | 2 | BPOL | 46.2043 |
QED | 0.338 |
Synth | 5.235 |
Natural Product Likeliness | 2.872 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.001 |
HIA | 0.015 |
CACO-2 | -4.786 |
MDCK | 0.0000161 |
BBB | 0.234 |
PPB | 0.796364 |
VDSS | 1.792 |
FU | 0.178834 |
CYP1A2-inh | 0.097 |
CYP1A2-sub | 0.217 |
CYP2c19-inh | 0.829 |
CYP2c19-sub | 0.631 |
CYP2c9-inh | 0.908 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.314 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.859 |
CYP3a4-sub | 0.356 |
CL | 8.063 |
T12 | 0.213 |
hERG | 0.669 |
Ames | 0.028 |
ROA | 0.273 |
SkinSen | 0.2 |
Carcinogencity | 0.036 |
EI | 0.007 |
Respiratory | 0.955 |
NR-Aromatase | 0.764 |
Antiviral | Yes |
Prediction | 0.762116 |