Chemoinformaics analysis of 2,3-Dimethylpyridine


Molecular Weight 107.156 nRot 0
Heavy Atom Molecular Weight 98.084 nRig 5
Exact Molecular Weight 107.074 nRing 1
Solubility: LogS -0.276 nHRing 1
Solubility: LogP 0.503 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 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 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 0 No. of Arom Bond 6
nHA 1 APOL 18.7911
nHD 0 BPOL 10.1689
QED 0.594
Synth 2.795
Natural Product Likeliness -0.505
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.012
HIA 0.006
CACO-2 -4.435
MDCK 0.0000309
BBB 0.721
PPB 0.716387
VDSS 2.989
FU 0.495111
CYP1A2-inh 0.323
CYP1A2-sub 0.299
CYP2c19-inh 0.075
CYP2c19-sub 0.299
CYP2c9-inh 0.021
CYP2c9-sub 0.191
CYP2d6-inh 0.008
CYP2d6-sub 0.487
CYP3a4-inh 0.006
CYP3a4-sub 0.252
CL 7.574
T12 0.854
hERG 0.028
Ames 0.101
ROA 0.638
SkinSen 0.222
Carcinogencity 0.861
EI 0.984
Respiratory 0.759
NR-Aromatase 0.004
Antiviral No
Prediction 0.911779