Chemoinformaics analysis of (3R,3AR,5AR,9AR,9BR)-3-[(2S,5R)-5-[(2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-2-METHYLOXOLAN-2-YL]-3A,6,6,9A-TETRAMETHYL-2,3,4,5,5A,8,9,9B-OCTAHYDRO-1H-CYCLOPENTA[A]NAPHTHALEN-7-ONE
Molecular Weight | 458.727 | nRot | 5 |
Heavy Atom Molecular Weight | 408.327 | nRig | 26 |
Exact Molecular Weight | 458.376 | nRing | 4 |
Solubility: LogS | -4.853 | nHRing | 1 |
Solubility: LogP | 2.965 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.8456 |
nHD | 1 | BPOL | 52.7644 |
QED | 0.733 |
Synth | 3.554 |
Natural Product Likeliness | 1.478 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.968 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.884 |
MDCK | 0.0000369 |
BBB | 0.043 |
PPB | 0.963423 |
VDSS | 1.673 |
FU | 0.0300645 |
CYP1A2-inh | 0.105 |
CYP1A2-sub | 0.975 |
CYP2c19-inh | 0.891 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.601 |
CYP2c9-sub | 0.864 |
CYP2d6-inh | 0.247 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.949 |
CYP3a4-sub | 0.924 |
CL | 12.93 |
T12 | 0.136 |
hERG | 0.07 |
Ames | 0.139 |
ROA | 0.082 |
SkinSen | 0.108 |
Carcinogencity | 0.522 |
EI | 0.065 |
Respiratory | 0.627 |
NR-Aromatase | 0.4 |
Antiviral | Yes |
Prediction | 0.578355 |