Chemoinformaics analysis of 6-Biopterin
Molecular Weight | 237.219 | nRot | 2 |
Heavy Atom Molecular Weight | 226.131 | nRig | 13 |
Exact Molecular Weight | 237.086 | nRing | 2 |
Solubility: LogS | -2.896 | nHRing | 2 |
Solubility: LogP | -2.04 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 30.2707 |
nHD | 4 | BPOL | 15.3233 |
QED | 0.434 |
Synth | 4.102 |
Natural Product Likeliness | 0.513 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.768 |
HIA | 0.018 |
CACO-2 | -6.093 |
MDCK | 0.0000349 |
BBB | 0.885 |
PPB | 0.428746 |
VDSS | 0.71 |
FU | 0.490068 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.936 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.031 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.208 |
CL | 3.79 |
T12 | 0.833 |
hERG | 0.046 |
Ames | 0.063 |
ROA | 0.345 |
SkinSen | 0.049 |
Carcinogencity | 0.947 |
EI | 0.014 |
Respiratory | 0.982 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.788914 |