Chemoinformaics analysis of ISOSINENSETIN
Molecular Weight | 372.373 | nRot | 6 |
Heavy Atom Molecular Weight | 352.213 | nRig | 18 |
Exact Molecular Weight | 372.121 | nRing | 3 |
Solubility: LogS | -4.756 | nHRing | 1 |
Solubility: LogP | 3.046 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 52.3499 |
nHD | 0 | BPOL | 31.3481 |
QED | 0.655 |
Synth | 2.255 |
Natural Product Likeliness | 0.781 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.564 |
MDCK | 0.0000536 |
BBB | 0.138 |
PPB | 0.688301 |
VDSS | 0.908 |
FU | 0.240229 |
CYP1A2-inh | 0.349 |
CYP1A2-sub | 0.985 |
CYP2c19-inh | 0.532 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.655 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.935 |
CYP3a4-inh | 0.637 |
CYP3a4-sub | 0.69 |
CL | 7.446 |
T12 | 0.524 |
hERG | 0.054 |
Ames | 0.377 |
ROA | 0.156 |
SkinSen | 0.141 |
Carcinogencity | 0.046 |
EI | 0.03 |
Respiratory | 0.235 |
NR-Aromatase | 0.857 |
Antiviral | Yes |
Prediction | 0.958202 |