Chemoinformaics analysis of (5R,5aR,8aR,9S)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
Molecular Weight | 512.603 | nRot | 9 |
Heavy Atom Molecular Weight | 476.315 | nRig | 26 |
Exact Molecular Weight | 512.252 | nRing | 5 |
Solubility: LogS | -3.96 | nHRing | 2 |
Solubility: LogP | 2.748 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 78.5785 |
nHD | 1 | BPOL | 49.0835 |
QED | 0.509 |
Synth | 4.113 |
Natural Product Likeliness | 0.809 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.809 |
Pgp-sub | 0.047 |
HIA | 0.002 |
CACO-2 | -4.879 |
MDCK | 0.0000197 |
BBB | 0.954 |
PPB | 0.808636 |
VDSS | 1.999 |
FU | 0.165931 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.916 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.449 |
CYP2d6-inh | 0.059 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.881 |
CYP3a4-sub | 0.94 |
CL | 13.129 |
T12 | 0.262 |
hERG | 0.47 |
Ames | 0.04 |
ROA | 0.472 |
SkinSen | 0.557 |
Carcinogencity | 0.05 |
EI | 0.006 |
Respiratory | 0.864 |
NR-Aromatase | 0.299 |
Antiviral | Yes |
Prediction | 0.935229 |