Chemoinformaics analysis of 2-PROP-1-EN-2-YL-2,3-DIHYDROBENZO[F][1]BENZOFURAN-4,9-DIONE
Molecular Weight | 240.258 | nRot | 1 |
Heavy Atom Molecular Weight | 228.162 | nRig | 27 |
Exact Molecular Weight | 240.079 | nRing | 3 |
Solubility: LogS | -4.88 | nHRing | 1 |
Solubility: LogP | 3.598 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 35.4575 |
nHD | 0 | BPOL | 15.5105 |
QED | 0.779 |
Synth | 4.023 |
Natural Product Likeliness | 2.181 |
NR-PPAR-gamma | 0.818 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.617 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.831 |
MDCK | 0.0000247 |
BBB | 0.211 |
PPB | 0.917187 |
VDSS | 0.888 |
FU | 0.0797626 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.884 |
CYP2c19-inh | 0.52 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.355 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.11 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.659 |
CYP3a4-sub | 0.876 |
CL | 6.208 |
T12 | 0.105 |
hERG | 0.082 |
Ames | 0.347 |
ROA | 0.776 |
SkinSen | 0.428 |
Carcinogencity | 0.688 |
EI | 0.02 |
Respiratory | 0.722 |
NR-Aromatase | 0.663 |
Antiviral | No |
Prediction | 0.629182 |