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