Chemoinformaics analysis of PTEROYLGLUTAMIC-ACID
Molecular Weight | 441.404 | nRot | 9 |
Heavy Atom Molecular Weight | 422.252 | nRig | 22 |
Exact Molecular Weight | 441.14 | nRing | 3 |
Solubility: LogS | -3.899 | nHRing | 2 |
Solubility: LogP | -2.489 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 7 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 56.9111 |
nHD | 6 | BPOL | 27.0929 |
QED | 0.233 |
Synth | 3.231 |
Natural Product Likeliness | -0.426 |
NR-PPAR-gamma | 0.041 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.928 |
HIA | 0.031 |
CACO-2 | -6.74 |
MDCK | 0.00000422 |
BBB | 0.048 |
PPB | 0.873303 |
VDSS | 0.256 |
FU | 0.343972 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.026 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.007 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.005 |
CL | 3.085 |
T12 | 0.885 |
hERG | 0.08 |
Ames | 0.012 |
ROA | 0.081 |
SkinSen | 0.074 |
Carcinogencity | 0.529 |
EI | 0.011 |
Respiratory | 0.662 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.69106 |