Chemoinformaics analysis of 8-HYDROXY-7-(HYDROXYMETHYL)-5-(3,4,5-TRIMETHOXYPHENYL)-5,6,7,8-TETRAHYDROBENZO[F][1,3]BENZODIOXOLE-6-CARBOXYLIC ACID;5-HYDROXY-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDRO-5H-[2]BENZOFURO[5,6-F][1,3]BENZODIOXOL-8-ONE
Molecular Weight | 1693.67 | nRot | 20 |
Heavy Atom Molecular Weight | 1600.93 | nRig | 22 |
Exact Molecular Weight | 1692.55 | nRing | 18 |
Solubility: LogS | -3.538 | nHRing | 6 |
Solubility: LogP | 1.307 | No. of Aliphatic Rings | 10 |
Acid Count | 2 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 214 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 122 | No. of Aromatic Carbocycles | 8 |
nHetero | 34 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 88 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 48 |
No. of Oxygen atom | 34 | No. of Arom Bond | 48 |
nHA | 32 | APOL | 235.573 |
nHD | 8 | BPOL | 133.959 |
QED | 0.628 |
Synth | 3.778 |
Natural Product Likeliness | 1.219 |
NR-PPAR-gamma | 0.096 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.015 |
HIA | 0.005 |
CACO-2 | -5.438 |
MDCK | 0.0000459 |
BBB | 0.069 |
PPB | 0.940985 |
VDSS | 0.932 |
FU | 0.0510225 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.726 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.235 |
CYP3a4-inh | 0.136 |
CYP3a4-sub | 0.872 |
CL | 6.454 |
T12 | 0.427 |
hERG | 0.015 |
Ames | 0.008 |
ROA | 0.133 |
SkinSen | 0.029 |
Carcinogencity | 0.162 |
EI | 0.009 |
Respiratory | 0.208 |
NR-Aromatase | 0.075 |
Antiviral | Yes |
Prediction | 0.650716 |