Chemoinformaics analysis of 4-Hydroxybenzoylcholine


Molecular Weight 224.28 nRot 4
Heavy Atom Molecular Weight 206.136 nRig 7
Exact Molecular Weight 224.128 nRing 1
Solubility: LogS 0.649 nHRing 0
Solubility: LogP -0.791 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 35.5483
nHD 1 BPOL 22.9417
QED 0.618
Synth 2.113
Natural Product Likeliness 0.553
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.013
HIA 0.96
CACO-2 -5.619
MDCK 0.0000364
BBB 0.443
PPB 0.153839
VDSS 1.289
FU 0.712749
CYP1A2-inh 0.031
CYP1A2-sub 0.915
CYP2c19-inh 0.024
CYP2c19-sub 0.047
CYP2c9-inh 0.001
CYP2c9-sub 0.585
CYP2d6-inh 0.007
CYP2d6-sub 0.911
CYP3a4-inh 0.006
CYP3a4-sub 0.088
CL 6.393
T12 0.954
hERG 0.076
Ames 0.005
ROA 0.141
SkinSen 0.055
Carcinogencity 0.026
EI 0.155
Respiratory 0.06
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.555502