Chemoinformaics analysis of (E)-1-[(1S,3AR,8BS)-1,8-DIHYDROXY-2,2-DIMETHYL-3A,8B-DIHYDRO-1H-FURO[2,3-B][1]BENZOFURAN-7-YL]-3-PHENYLPROP-2-EN-1-ONE
Molecular Weight | 352.386 | nRot | 3 |
Heavy Atom Molecular Weight | 332.226 | nRig | 27 |
Exact Molecular Weight | 352.131 | nRing | 4 |
Solubility: LogS | -5.636 | nHRing | 2 |
Solubility: LogP | 6.852 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 52.4159 |
nHD | 2 | BPOL | 24.4041 |
QED | 0.322 |
Synth | 4.608 |
Natural Product Likeliness | 3.175 |
NR-PPAR-gamma | 0.631 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.61 |
Pgp-sub | 0 |
HIA | 0.025 |
CACO-2 | -5.001 |
MDCK | 0.0000113 |
BBB | 0.584 |
PPB | 0.982749 |
VDSS | 1.159 |
FU | 0.0304132 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.413 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.961 |
CYP2c9-inh | 0.155 |
CYP2c9-sub | 0.415 |
CYP2d6-inh | 0.093 |
CYP2d6-sub | 0.808 |
CYP3a4-inh | 0.373 |
CYP3a4-sub | 0.592 |
CL | 14.099 |
T12 | 0.01 |
hERG | 0.005 |
Ames | 0.027 |
ROA | 0.141 |
SkinSen | 0.013 |
Carcinogencity | 0.032 |
EI | 0.085 |
Respiratory | 0.967 |
NR-Aromatase | 0.602 |
Antiviral | Yes |
Prediction | 0.746519 |