Chemoinformaics analysis of (Z)-4-[(1S,2S,8R,17S,19R)-12-HYDROXY-8,21,21-TRIMETHYL-5-(3-METHYLBUT-2-ENYL)-8-(4-METHYLPENT-3-ENYL)-14,18-DIOXO-3,7,20-TRIOXAHEXACYCLO[15.4.1.02,15.02,19.04,13.06,11]DOCOSA-4(13),5,9,11,15-PENTAEN-19-YL]-2-METHYLBUT-2-ENOIC ACID
Molecular Weight | 628.762 | nRot | 8 |
Heavy Atom Molecular Weight | 584.41 | nRig | 36 |
Exact Molecular Weight | 628.304 | nRing | 7 |
Solubility: LogS | -1.417 | nHRing | 3 |
Solubility: LogP | -2.438 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 99.2149 |
nHD | 2 | BPOL | 51.9531 |
QED | 0.086 |
Synth | 5.421 |
Natural Product Likeliness | 1.583 |
NR-PPAR-gamma | 0.774 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.978 |
HIA | 0.997 |
CACO-2 | -6.486 |
MDCK | 0.000227082 |
BBB | 0.4 |
PPB | 0.752526 |
VDSS | 0.481 |
FU | 0.315216 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.005 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0 |
CL | 0.931 |
T12 | 0.572 |
hERG | 0.014 |
Ames | 0.411 |
ROA | 0.037 |
SkinSen | 0.011 |
Carcinogencity | 0.036 |
EI | 0.004 |
Respiratory | 0.003 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.812162 |