Chemoinformaics analysis of 2-[6-[(3A,5A,5B,8,8,11A-HEXAMETHYL-1-PROP-1-EN-2-YL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSEN-9-YL)OXY]-4,5-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXYOXANE-3,4,5-TRIOL
Molecular Weight | 720.985 | nRot | 6 |
Heavy Atom Molecular Weight | 652.441 | nRig | 13 |
Exact Molecular Weight | 720.481 | nRing | 7 |
Solubility: LogS | -1.462 | nHRing | 2 |
Solubility: LogP | -0.762 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 121.832 |
nHD | 6 | BPOL | 75.1621 |
QED | 0.493 |
Synth | 3.477 |
Natural Product Likeliness | 1.709 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.099 |
HIA | 0.866 |
CACO-2 | -5.668 |
MDCK | 0.000248288 |
BBB | 0.718 |
PPB | 0.307557 |
VDSS | 0.39 |
FU | 0.568145 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.555 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.358 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.222 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.03 |
CL | 2.296 |
T12 | 0.561 |
hERG | 0.044 |
Ames | 0.083 |
ROA | 0.017 |
SkinSen | 0.031 |
Carcinogencity | 0.044 |
EI | 0.017 |
Respiratory | 0.068 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.855879 |