Chemoinformaics analysis of Dalpatein
Molecular Weight | 342.303 | nRot | 3 |
Heavy Atom Molecular Weight | 328.191 | nRig | 22 |
Exact Molecular Weight | 342.074 | nRing | 4 |
Solubility: LogS | -4.465 | nHRing | 2 |
Solubility: LogP | 2.969 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | 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 | 18 | 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 | 45.0091 |
nHD | 1 | BPOL | 23.5929 |
QED | 0.783 |
Synth | 2.455 |
Natural Product Likeliness | 1.011 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0.013 |
HIA | 0.003 |
CACO-2 | -4.907 |
MDCK | 0.0000453 |
BBB | 0.055 |
PPB | 0.907725 |
VDSS | 0.544 |
FU | 0.086103 |
CYP1A2-inh | 0.92 |
CYP1A2-sub | 0.83 |
CYP2c19-inh | 0.943 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.693 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.941 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.917 |
CYP3a4-sub | 0.209 |
CL | 11.605 |
T12 | 0.5 |
hERG | 0.036 |
Ames | 0.074 |
ROA | 0.143 |
SkinSen | 0.425 |
Carcinogencity | 0.762 |
EI | 0.418 |
Respiratory | 0.517 |
NR-Aromatase | 0.564 |
Antiviral | Yes |
Prediction | 0.807762 |