Chemoinformaics analysis of 2-(4-HYDROXYPHENYL)ETHYL-TRIMETHYLAZANIUM


Molecular Weight 180.271 nRot 3
Heavy Atom Molecular Weight 162.127 nRig 19
Exact Molecular Weight 180.138 nRing 1
Solubility: LogS -6.421 nHRing 0
Solubility: LogP 6.117 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 32.2743
nHD 1 BPOL 20.3377
QED 0.476
Synth 5.593
Natural Product Likeliness 2.983
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0
HIA 0.008
CACO-2 -4.926
MDCK 0.00000902
BBB 0.164
PPB 0.982134
VDSS 1.417
FU 0.0299844
CYP1A2-inh 0.043
CYP1A2-sub 0.649
CYP2c19-inh 0.16
CYP2c19-sub 0.935
CYP2c9-inh 0.168
CYP2c9-sub 0.571
CYP2d6-inh 0.552
CYP2d6-sub 0.534
CYP3a4-inh 0.751
CYP3a4-sub 0.249
CL 3.769
T12 0.05
hERG 0.009
Ames 0.007
ROA 0.085
SkinSen 0.052
Carcinogencity 0.029
EI 0.836
Respiratory 0.837
NR-Aromatase 0.834
Antiviral No
Prediction 0.797757