Chemoinformaics analysis of (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-HYDROXY-1,2,2-TRIMETHYLCYCLOPENTYL]-4,8,13,17-TETRAMETHYL-19-(2,6,6-TRIMETHYLCYCLOHEXEN-1-YL)NONADECA-2,4,6,8,10,12,14,16,18-NONAEN-1-ONE
Molecular Weight | 568.886 | nRot | 11 |
Heavy Atom Molecular Weight | 512.438 | nRig | 26 |
Exact Molecular Weight | 568.428 | nRing | 2 |
Solubility: LogS | -4.465 | nHRing | 0 |
Solubility: LogP | 2.665 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 105.744 |
nHD | 1 | BPOL | 57.0476 |
QED | 0.563 |
Synth | 3.227 |
Natural Product Likeliness | 0.473 |
NR-PPAR-gamma | 0.225 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.755 |
Pgp-sub | 0.087 |
HIA | 0.011 |
CACO-2 | -5.148 |
MDCK | 0.00000957 |
BBB | 0.82 |
PPB | 0.881315 |
VDSS | 1.484 |
FU | 0.0638763 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.746 |
CYP2c19-sub | 0.17 |
CYP2c9-inh | 0.715 |
CYP2c9-sub | 0.884 |
CYP2d6-inh | 0.651 |
CYP2d6-sub | 0.87 |
CYP3a4-inh | 0.905 |
CYP3a4-sub | 0.554 |
CL | 5.195 |
T12 | 0.353 |
hERG | 0.615 |
Ames | 0.855 |
ROA | 0.317 |
SkinSen | 0.579 |
Carcinogencity | 0.523 |
EI | 0.035 |
Respiratory | 0.964 |
NR-Aromatase | 0.951 |
Antiviral | Yes |
Prediction | 0.601549 |