Chemoinformaics analysis of Deoxyribonucleic Acid
Molecular Weight | 523.369 | nRot | 11 |
Heavy Atom Molecular Weight | 492.121 | nRig | 19 |
Exact Molecular Weight | 523.133 | nRing | 3 |
Solubility: LogS | -0.042 | nHRing | 3 |
Solubility: LogP | -4.103 | No. of Aliphatic Rings | 3 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 66.7066 |
nHD | 7 | BPOL | 58.9574 |
QED | 0.182 |
Synth | 6.828 |
Natural Product Likeliness | 0.629 |
NR-PPAR-gamma | 0.445 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.137 |
HIA | 0.871 |
CACO-2 | -6.288 |
MDCK | 0.000257395 |
BBB | 0.446 |
PPB | -0.00540794 |
VDSS | 0.345 |
FU | 0.999411 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.033 |
CL | 1.603 |
T12 | 0.671 |
hERG | 0.366 |
Ames | 0.276 |
ROA | 0.003 |
SkinSen | 0.354 |
Carcinogencity | 0.643 |
EI | 0.006 |
Respiratory | 0.098 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.753408 |