Chemoinformaics analysis of 2-[[4-[(2-AMINO-5-FORMYL-4-OXO-3,6,7,8-TETRAHYDROPTERIDIN-6-YL)METHYLAMINO]BENZOYL]AMINO]PENTANEDIOIC ACID
Molecular Weight | 473.446 | nRot | 10 |
Heavy Atom Molecular Weight | 450.262 | nRig | 1 |
Exact Molecular Weight | 473.166 | nRing | 3 |
Solubility: LogS | 0.527 | nHRing | 2 |
Solubility: LogP | 0.726 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 7 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 62.0502 |
nHD | 7 | BPOL | 31.9738 |
QED | 0.513 |
Synth | 1.719 |
Natural Product Likeliness | 0.438 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.894 |
MDCK | 0.000292569 |
BBB | 0.961 |
PPB | 0.407545 |
VDSS | 0.394 |
FU | 0.651115 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.239 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.219 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.721 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.145 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.092 |
CL | 3.703 |
T12 | 0.797 |
hERG | 0.009 |
Ames | 0.011 |
ROA | 0.462 |
SkinSen | 0.239 |
Carcinogencity | 0.038 |
EI | 0.994 |
Respiratory | 0.054 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.550526 |