Chemoinformaics analysis of 2-METHYL-PYRIDINE


Molecular Weight 93.129 nRot 0
Heavy Atom Molecular Weight 86.073 nRig 6
Exact Molecular Weight 93.0578 nRing 1
Solubility: LogS 0.823 nHRing 1
Solubility: LogP 0.965 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 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 6 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 15.7876
nHD 0 BPOL 8.16245
QED 0.472
Synth 1.556
Natural Product Likeliness -1.959
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.163
MDCK 0.0000384
BBB 0.826
PPB 0.313816
VDSS 2.078
FU 0.620604
CYP1A2-inh 0.469
CYP1A2-sub 0.53
CYP2c19-inh 0.079
CYP2c19-sub 0.733
CYP2c9-inh 0.01
CYP2c9-sub 0.245
CYP2d6-inh 0.024
CYP2d6-sub 0.645
CYP3a4-inh 0.012
CYP3a4-sub 0.294
CL 5.861
T12 0.541
hERG 0.022
Ames 0.105
ROA 0.656
SkinSen 0.71
Carcinogencity 0.479
EI 0.996
Respiratory 0.952
NR-Aromatase 0.005
Antiviral No
Prediction 0.901349