Chemoinformaics analysis of Adenosine triphosphate
Molecular Weight | 507.182 | nRot | 8 |
Heavy Atom Molecular Weight | 491.054 | nRig | 22 |
Exact Molecular Weight | 506.996 | nRing | 3 |
Solubility: LogS | -0.543 | nHRing | 3 |
Solubility: LogP | -3.918 | No. of Aliphatic Rings | 1 |
Acid Count | 4 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 9 |
No. of Oxygen atom | 13 | No. of Arom Bond | 10 |
nHA | 14 | APOL | 54.1847 |
nHD | 7 | BPOL | 53.6793 |
QED | 0.26 |
Synth | 6.145 |
Natural Product Likeliness | 0.651 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.556 |
HIA | 0.998 |
CACO-2 | -6.497 |
MDCK | 0.0000291 |
BBB | 0.76 |
PPB | 0.141307 |
VDSS | 0.503 |
FU | 0.746517 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.214 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.025 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.591 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.04 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.001 |
CL | 1.346 |
T12 | 0.9 |
hERG | 0.006 |
Ames | 0.078 |
ROA | 0.042 |
SkinSen | 0.328 |
Carcinogencity | 0.466 |
EI | 0.012 |
Respiratory | 0.837 |
NR-Aromatase | 0 |
Antiviral | No |
Prediction | 0.774723 |