Chemoinformaics analysis of 4-Dihydrophthalide
Molecular Weight | 204.269 | nRot | 2 |
Heavy Atom Molecular Weight | 188.141 | nRig | 12 |
Exact Molecular Weight | 204.115 | nRing | 2 |
Solubility: LogS | -4.173 | nHRing | 1 |
Solubility: LogP | 3.772 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 33.9827 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.646 |
Synth | 4.098 |
Natural Product Likeliness | 2.186 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.96 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.585 |
MDCK | 0.0000158 |
BBB | 0.836 |
PPB | 0.910967 |
VDSS | 0.573 |
FU | 0.0847729 |
CYP1A2-inh | 0.7 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.391 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.471 |
CYP2c9-sub | 0.692 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.359 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.402 |
CL | 6.907 |
T12 | 0.346 |
hERG | 0.014 |
Ames | 0.5 |
ROA | 0.563 |
SkinSen | 0.955 |
Carcinogencity | 0.774 |
EI | 0.975 |
Respiratory | 0.955 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.589626 |