Chemoinformaics analysis of (1R,3AR,5AS,9AS,9BR,11AR)-6,6,9A,11A-TETRAMETHYL-2,3A,5,5A,7,8,9,9B,10,11-DECAHYDRO-1H-NAPHTHO[1,2-G][1]BENZOFURAN-1-OL
Molecular Weight | 304.474 | nRot | 0 |
Heavy Atom Molecular Weight | 272.218 | nRig | 7 |
Exact Molecular Weight | 304.24 | nRing | 4 |
Solubility: LogS | -0.541 | nHRing | 1 |
Solubility: LogP | -0.368 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 56.3414 |
nHD | 1 | BPOL | 33.8386 |
QED | 0.408 |
Synth | 2.7 |
Natural Product Likeliness | 1.168 |
NR-PPAR-gamma | 0.769 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.204 |
Pgp-sub | 0.157 |
HIA | 0.01 |
CACO-2 | -4.613 |
MDCK | 0.0000291 |
BBB | 0.782 |
PPB | 0.380287 |
VDSS | 0.608 |
FU | 0.818791 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.369 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.618 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.494 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.207 |
CL | 5.617 |
T12 | 0.924 |
hERG | 0.032 |
Ames | 0.946 |
ROA | 0.112 |
SkinSen | 0.871 |
Carcinogencity | 0.036 |
EI | 0.992 |
Respiratory | 0.96 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.662446 |