Chemoinformaics analysis of Delelatine
Molecular Weight | 1225.33 | nRot | 13 |
Heavy Atom Molecular Weight | 1132.6 | nRig | 56 |
Exact Molecular Weight | 1224.58 | nRing | 10 |
Solubility: LogS | -1.101 | nHRing | 5 |
Solubility: LogP | -1.644 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 177 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 85 | No. of Aromatic Carbocycles | 0 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 57 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 28 | No. of Arom Bond | 0 |
nHA | 28 | APOL | 178.991 |
nHD | 17 | BPOL | 110.523 |
QED | 0.046 |
Synth | 7.514 |
Natural Product Likeliness | 2.372 |
NR-PPAR-gamma | 0.818 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.11 |
Pgp-sub | 0.158 |
HIA | 1 |
CACO-2 | -6.361 |
MDCK | 0.000712382 |
BBB | 0.15 |
PPB | 0.284301 |
VDSS | -0.546 |
FU | 0.274254 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.044 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.04 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.001 |
CL | -0.143 |
T12 | 0.02 |
hERG | 0.003 |
Ames | 0.039 |
ROA | 0.889 |
SkinSen | 0 |
Carcinogencity | 0.025 |
EI | 0 |
Respiratory | 0.003 |
NR-Aromatase | 0.835 |
Antiviral | Yes |
Prediction | 0.818472 |