Chemoinformaics analysis of SYRINGATE
Molecular Weight | 310.39 | nRot | 9 |
Heavy Atom Molecular Weight | 284.182 | nRig | 7 |
Exact Molecular Weight | 310.178 | nRing | 1 |
Solubility: LogS | -5.06 | nHRing | 0 |
Solubility: LogP | 4.363 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 49.7366 |
nHD | 1 | BPOL | 32.1594 |
QED | 0.703 |
Synth | 2.569 |
Natural Product Likeliness | 0.524 |
NR-PPAR-gamma | 0.538 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.561 |
Pgp-sub | 0.056 |
HIA | 0.003 |
CACO-2 | -4.602 |
MDCK | 0.0000222 |
BBB | 0.145 |
PPB | 0.986707 |
VDSS | 2.431 |
FU | 0.0224696 |
CYP1A2-inh | 0.887 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.868 |
CYP2c19-sub | 0.735 |
CYP2c9-inh | 0.737 |
CYP2c9-sub | 0.813 |
CYP2d6-inh | 0.718 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.715 |
CYP3a4-sub | 0.182 |
CL | 9.911 |
T12 | 0.898 |
hERG | 0.088 |
Ames | 0.006 |
ROA | 0.007 |
SkinSen | 0.891 |
Carcinogencity | 0.111 |
EI | 0.941 |
Respiratory | 0.67 |
NR-Aromatase | 0.66 |
Antiviral | Yes |
Prediction | 0.732202 |