Chemoinformaics analysis of Dalpatin
Molecular Weight | 504.444 | nRot | 6 |
Heavy Atom Molecular Weight | 480.252 | nRig | 28 |
Exact Molecular Weight | 504.127 | nRing | 5 |
Solubility: LogS | -4.055 | nHRing | 3 |
Solubility: LogP | 0.214 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 65.707 |
nHD | 4 | BPOL | 37.097 |
QED | 0.365 |
Synth | 3.963 |
Natural Product Likeliness | 1.493 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.946 |
HIA | 0.016 |
CACO-2 | -5.846 |
MDCK | 0.0000368 |
BBB | 0.495 |
PPB | 0.701403 |
VDSS | 0.689 |
FU | 0.199946 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.791 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.359 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.579 |
CYP2d6-inh | 0.554 |
CYP2d6-sub | 0.565 |
CYP3a4-inh | 0.498 |
CYP3a4-sub | 0.078 |
CL | 4.972 |
T12 | 0.226 |
hERG | 0.023 |
Ames | 0.323 |
ROA | 0.078 |
SkinSen | 0.023 |
Carcinogencity | 0.821 |
EI | 0.007 |
Respiratory | 0.039 |
NR-Aromatase | 0.419 |
Antiviral | Yes |
Prediction | 0.836454 |