Chemoinformaics analysis of 1-DODECYLPYRIDIN-1-IUM;CHLORIDE


Molecular Weight 283.887 nRot 11
Heavy Atom Molecular Weight 253.647 nRig 22
Exact Molecular Weight 283.207 nRing 1
Solubility: LogS -6.853 nHRing 1
Solubility: LogP 7.146 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 0 APOL 51.6738
nHD 0 BPOL 31.8062
QED 0.46
Synth 4.746
Natural Product Likeliness 3.017
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.154
Pgp-sub 0
HIA 0.009
CACO-2 -4.656
MDCK 0.00000822
BBB 0.656
PPB 0.986609
VDSS 2.477
FU 0.0157507
CYP1A2-inh 0.065
CYP1A2-sub 0.657
CYP2c19-inh 0.077
CYP2c19-sub 0.947
CYP2c9-inh 0.154
CYP2c9-sub 0.196
CYP2d6-inh 0.073
CYP2d6-sub 0.888
CYP3a4-inh 0.504
CYP3a4-sub 0.697
CL 15.14
T12 0.015
hERG 0.011
Ames 0.022
ROA 0.046
SkinSen 0.018
Carcinogencity 0.097
EI 0.009
Respiratory 0.431
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.807477