Chemoinformaics analysis of (2S)-4-[(E)-2-(CARBOXYMETHYLAMINO)VINYL]-2,3-DIHYDROPYRIDINE-2,6-DICARBOXYLIC ACID


Molecular Weight 268.225 nRot 5
Heavy Atom Molecular Weight 256.129 nRig 9
Exact Molecular Weight 268.07 nRing 1
Solubility: LogS -1.341 nHRing 1
Solubility: LogP -0.384 No. of Aliphatic Rings 1
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 33.3835
nHD 4 BPOL 16.3525
QED 0.401
Synth 3.298
Natural Product Likeliness 0.478
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.121
HIA 0.348
CACO-2 -6.02
MDCK 0.00036942
BBB 0.143
PPB 0.434705
VDSS 0.352
FU 0.601421
CYP1A2-inh 0.011
CYP1A2-sub 0.033
CYP2c19-inh 0.025
CYP2c19-sub 0.038
CYP2c9-inh 0.009
CYP2c9-sub 0.134
CYP2d6-inh 0.036
CYP2d6-sub 0.109
CYP3a4-inh 0.022
CYP3a4-sub 0.008
CL 1.826
T12 0.905
hERG 0.019
Ames 0.008
ROA 0.002
SkinSen 0.089
Carcinogencity 0.018
EI 0.162
Respiratory 0.914
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.516178