Chemoinformaics analysis of Dalpalatin
Molecular Weight | 358.302 | nRot | 3 |
Heavy Atom Molecular Weight | 344.19 | nRig | 22 |
Exact Molecular Weight | 358.069 | nRing | 4 |
Solubility: LogS | -4.038 | nHRing | 2 |
Solubility: LogP | 2.753 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | 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 | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 45.8111 |
nHD | 2 | BPOL | 23.5929 |
QED | 0.736 |
Synth | 2.694 |
Natural Product Likeliness | 1.454 |
NR-PPAR-gamma | 0.913 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.064 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.857 |
MDCK | 0.0000238 |
BBB | 0.005 |
PPB | 0.917983 |
VDSS | 0.585 |
FU | 0.112842 |
CYP1A2-inh | 0.866 |
CYP1A2-sub | 0.818 |
CYP2c19-inh | 0.872 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.812 |
CYP2c9-sub | 0.837 |
CYP2d6-inh | 0.74 |
CYP2d6-sub | 0.763 |
CYP3a4-inh | 0.718 |
CYP3a4-sub | 0.147 |
CL | 11.07 |
T12 | 0.505 |
hERG | 0.094 |
Ames | 0.109 |
ROA | 0.288 |
SkinSen | 0.636 |
Carcinogencity | 0.524 |
EI | 0.618 |
Respiratory | 0.276 |
NR-Aromatase | 0.52 |
Antiviral | Yes |
Prediction | 0.835295 |