Chemoinformaics analysis of 1-[[(5R,6R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbonyl]amino]-3-(2,2,5,5-tetramethyl-1-oxidopyrrol-3-yl)urea
Molecular Weight | 627.671 | nRot | 7 |
Heavy Atom Molecular Weight | 588.359 | nRig | 27 |
Exact Molecular Weight | 627.267 | nRing | 5 |
Solubility: LogS | -4.217 | nHRing | 2 |
Solubility: LogP | 1.856 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 90.1949 |
nHD | 5 | BPOL | 51.5491 |
QED | 0.136 |
Synth | 4.326 |
Natural Product Likeliness | 0.383 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.785 |
Pgp-sub | 0.991 |
HIA | 0.109 |
CACO-2 | -5.863 |
MDCK | 0.00000655 |
BBB | 0.033 |
PPB | 0.842916 |
VDSS | 1.331 |
FU | 0.144463 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.313 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.814 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.395 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.255 |
CYP3a4-inh | 0.296 |
CYP3a4-sub | 0.908 |
CL | 4.83 |
T12 | 0.487 |
hERG | 0.005 |
Ames | 0.235 |
ROA | 0.025 |
SkinSen | 0.043 |
Carcinogencity | 0.029 |
EI | 0.005 |
Respiratory | 0.54 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.949038 |