Chemoinformaics analysis of 3-Hydroxypicolinamide


Molecular Weight 138.126 nRot 1
Heavy Atom Molecular Weight 132.078 nRig 7
Exact Molecular Weight 138.043 nRing 1
Solubility: LogS -1.46 nHRing 1
Solubility: LogP -0.085 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 17.8248
nHD 2 BPOL 7.45724
QED 0.568
Synth 2.129
Natural Product Likeliness -0.637
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.022
HIA 0.009
CACO-2 -4.538
MDCK 0.0000176
BBB 0.912
PPB 0.433599
VDSS 1.095
FU 0.749917
CYP1A2-inh 0.091
CYP1A2-sub 0.239
CYP2c19-inh 0.03
CYP2c19-sub 0.061
CYP2c9-inh 0.022
CYP2c9-sub 0.49
CYP2d6-inh 0.009
CYP2d6-sub 0.315
CYP3a4-inh 0.008
CYP3a4-sub 0.138
CL 10.223
T12 0.351
hERG 0.043
Ames 0.041
ROA 0.043
SkinSen 0.16
Carcinogencity 0.208
EI 0.846
Respiratory 0.495
NR-Aromatase 0.005
Antiviral No
Prediction 0.904907