Chemoinformaics analysis of Pterin-6-Carboxylic acid
Molecular Weight | 207.149 | nRot | 1 |
Heavy Atom Molecular Weight | 202.109 | nRig | 14 |
Exact Molecular Weight | 207.039 | nRing | 2 |
Solubility: LogS | -2.781 | nHRing | 2 |
Solubility: LogP | -2.116 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 6 | APOL | 22.93 |
nHD | 3 | BPOL | 10.172 |
QED | 0.466 |
Synth | 3.113 |
Natural Product Likeliness | -0.321 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.736 |
HIA | 0.014 |
CACO-2 | -6.257 |
MDCK | 0.0000076 |
BBB | 0.14 |
PPB | 0.498511 |
VDSS | 0.386 |
FU | 0.571116 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.032 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.022 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.08 |
CL | 4.844 |
T12 | 0.91 |
hERG | 0.047 |
Ames | 0.089 |
ROA | 0.168 |
SkinSen | 0.422 |
Carcinogencity | 0.954 |
EI | 0.354 |
Respiratory | 0.981 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.578743 |