Chemoinformaics analysis of 3,5A,9-TRIMETHYL-3A,4,5,6,7,9,9A,9B-OCTAHYDRO-3H-BENZO[G][1]BENZOFURAN-2,8-DIONE
Molecular Weight | 250.338 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 250.157 | nRing | 3 |
Solubility: LogS | -2.619 | nHRing | 1 |
Solubility: LogP | 2.591 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 42.1254 |
nHD | 0 | BPOL | 25.5426 |
QED | 0.621 |
Synth | 4.277 |
Natural Product Likeliness | 2.607 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.692 |
MDCK | 0.0000314 |
BBB | 0.987 |
PPB | 0.653777 |
VDSS | 0.761 |
FU | 0.419351 |
CYP1A2-inh | 0.107 |
CYP1A2-sub | 0.57 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.85 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.176 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.517 |
CYP3a4-inh | 0.372 |
CYP3a4-sub | 0.385 |
CL | 16.929 |
T12 | 0.358 |
hERG | 0.015 |
Ames | 0.015 |
ROA | 0.746 |
SkinSen | 0.04 |
Carcinogencity | 0.078 |
EI | 0.029 |
Respiratory | 0.077 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.867765 |