Chemoinformaics analysis of 4,4,5,7,8-pentamethyl-3,4-2H-isocoumarin-3-one
Molecular Weight | 232.279 | nRot | 0 |
Heavy Atom Molecular Weight | 216.151 | nRig | 13 |
Exact Molecular Weight | 232.11 | nRing | 2 |
Solubility: LogS | -4.341 | nHRing | 1 |
Solubility: LogP | 3.813 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 36.4547 |
nHD | 0 | BPOL | 19.5233 |
QED | 0.51 |
Synth | 2.902 |
Natural Product Likeliness | 1.099 |
NR-PPAR-gamma | 0.232 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.022 |
HIA | 0.038 |
CACO-2 | -4.849 |
MDCK | 0.0000266 |
BBB | 0.199 |
PPB | 0.913538 |
VDSS | 0.874 |
FU | 0.0921418 |
CYP1A2-inh | 0.858 |
CYP1A2-sub | 0.849 |
CYP2c19-inh | 0.728 |
CYP2c19-sub | 0.773 |
CYP2c9-inh | 0.361 |
CYP2c9-sub | 0.781 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.715 |
CYP3a4-inh | 0.345 |
CYP3a4-sub | 0.323 |
CL | 2.897 |
T12 | 0.265 |
hERG | 0.001 |
Ames | 0.059 |
ROA | 0.062 |
SkinSen | 0.91 |
Carcinogencity | 0.098 |
EI | 0.935 |
Respiratory | 0.592 |
NR-Aromatase | 0.029 |
Antiviral | No |
Prediction | 0.622774 |