Chemoinformaics analysis of Delajadine
Molecular Weight | 698.854 | nRot | 11 |
Heavy Atom Molecular Weight | 644.422 | nRig | 33 |
Exact Molecular Weight | 698.378 | nRing | 7 |
Solubility: LogS | -4.425 | nHRing | 1 |
Solubility: LogP | 3.585 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 109.687 |
nHD | 3 | BPOL | 67.7372 |
QED | 0.293 |
Synth | 7.148 |
Natural Product Likeliness | 2.411 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.988 |
Pgp-sub | 0.999 |
HIA | 0.669 |
CACO-2 | -5.411 |
MDCK | 0.0000781 |
BBB | 0.098 |
PPB | 0.559818 |
VDSS | 1.288 |
FU | 0.166217 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.796 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.486 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0.088 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.628 |
CYP3a4-sub | 0.693 |
CL | 6.209 |
T12 | 0.226 |
hERG | 0.632 |
Ames | 0.046 |
ROA | 0.249 |
SkinSen | 0.142 |
Carcinogencity | 0.03 |
EI | 0.008 |
Respiratory | 0.98 |
NR-Aromatase | 0.78 |
Antiviral | Yes |
Prediction | 0.914226 |