Chemoinformaics analysis of METHYL PYRIDINE-3-CARBOXYLATE


Molecular Weight 137.138 nRot 1
Heavy Atom Molecular Weight 130.082 nRig 7
Exact Molecular Weight 137.048 nRing 1
Solubility: LogS -0.241 nHRing 1
Solubility: LogP 0.661 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 19.0616
nHD 0 BPOL 10.7664
QED 0.539
Synth 1.576
Natural Product Likeliness -0.853
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.198
MDCK 0.0000341
BBB 0.935
PPB 0.393873
VDSS 1.219
FU 0.554728
CYP1A2-inh 0.889
CYP1A2-sub 0.785
CYP2c19-inh 0.34
CYP2c19-sub 0.522
CYP2c9-inh 0.043
CYP2c9-sub 0.401
CYP2d6-inh 0.046
CYP2d6-sub 0.412
CYP3a4-inh 0.142
CYP3a4-sub 0.271
CL 10.765
T12 0.84
hERG 0.041
Ames 0.014
ROA 0.136
SkinSen 0.853
Carcinogencity 0.193
EI 0.982
Respiratory 0.07
NR-Aromatase 0.016
Antiviral No
Prediction 0.883946