Chemoinformaics analysis of 7-Prenyloxycoumarin
Molecular Weight | 230.263 | nRot | 3 |
Heavy Atom Molecular Weight | 216.151 | nRig | 13 |
Exact Molecular Weight | 230.094 | nRing | 2 |
Solubility: LogS | -3.828 | nHRing | 1 |
Solubility: LogP | 3.577 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 35.1211 |
nHD | 0 | BPOL | 18.3849 |
QED | 0.6 |
Synth | 2.231 |
Natural Product Likeliness | 0.93 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.04 |
Pgp-sub | 0.038 |
HIA | 0.004 |
CACO-2 | -4.688 |
MDCK | 0.0000205 |
BBB | 0.038 |
PPB | 0.883508 |
VDSS | 1.236 |
FU | 0.0921241 |
CYP1A2-inh | 0.978 |
CYP1A2-sub | 0.659 |
CYP2c19-inh | 0.863 |
CYP2c19-sub | 0.123 |
CYP2c9-inh | 0.401 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.568 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.22 |
CYP3a4-sub | 0.307 |
CL | 14.407 |
T12 | 0.259 |
hERG | 0.067 |
Ames | 0.221 |
ROA | 0.061 |
SkinSen | 0.282 |
Carcinogencity | 0.786 |
EI | 0.943 |
Respiratory | 0.146 |
NR-Aromatase | 0.043 |
Antiviral | No |
Prediction | 0.730001 |