Chemoinformaics analysis of [(4AR,5S,6R,6AS,7S,11AS,11BR)-5-ACETYLOXY-4A,7-DIHYDROXY-4,4,7,11B-TETRAMETHYL-1-OXO-3,5,6,6A,11,11A-HEXAHYDRO-2H-NAPHTHO[2,1-F][1]BENZOFURAN-6-YL] ACETATE
Molecular Weight | 448.512 | nRot | 2 |
Heavy Atom Molecular Weight | 416.256 | nRig | 15 |
Exact Molecular Weight | 448.21 | nRing | 4 |
Solubility: LogS | -1.198 | nHRing | 1 |
Solubility: LogP | -0.162 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 67.8334 |
nHD | 2 | BPOL | 39.9146 |
QED | 0.234 |
Synth | 3.871 |
Natural Product Likeliness | 2.246 |
NR-PPAR-gamma | 0.647 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.558 |
HIA | 0.873 |
CACO-2 | -6.127 |
MDCK | 0.0000988 |
BBB | 0.59 |
PPB | 0.671863 |
VDSS | 0.351 |
FU | 0.340679 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.042 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.511 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.156 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.022 |
CL | 3.251 |
T12 | 0.928 |
hERG | 0.014 |
Ames | 0.026 |
ROA | 0.028 |
SkinSen | 0.156 |
Carcinogencity | 0.059 |
EI | 0.02 |
Respiratory | 0.031 |
NR-Aromatase | 0.108 |
Antiviral | Yes |
Prediction | 0.786661 |