Chemoinformaics analysis of 6-HYDROXYKYNURENIC-ACID


Molecular Weight 168.148 nRot 2
Heavy Atom Molecular Weight 160.084 nRig 7
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS -1.789 nHRing 0
Solubility: LogP 1.71 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 21.9023
nHD 2 BPOL 10.6297
QED 0.693
Synth 1.798
Natural Product Likeliness 0.619
NR-PPAR-gamma 0.095
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.015
CACO-2 -5.376
MDCK 0.00000927
BBB 0.294
PPB 0.666524
VDSS 0.385
FU 0.337658
CYP1A2-inh 0.074
CYP1A2-sub 0.574
CYP2c19-inh 0.037
CYP2c19-sub 0.059
CYP2c9-inh 0.13
CYP2c9-sub 0.206
CYP2d6-inh 0.031
CYP2d6-sub 0.153
CYP3a4-inh 0.032
CYP3a4-sub 0.077
CL 6.175
T12 0.894
hERG 0.075
Ames 0.02
ROA 0.649
SkinSen 0.191
Carcinogencity 0.156
EI 0.979
Respiratory 0.567
NR-Aromatase 0.005
Antiviral No
Prediction 0.846379