Chemoinformaics analysis of 2-HYDROXYETHYL(TRIMETHYL)AZANIUM;HYDROXIDE


Molecular Weight 121.18 nRot 2
Heavy Atom Molecular Weight 106.06 nRig 20
Exact Molecular Weight 121.11 nRing 0
Solubility: LogS -6.601 nHRing 0
Solubility: LogP 6.226 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 21.0559
nHD 1 BPOL 16.4601
QED 0.476
Synth 5.343
Natural Product Likeliness 3.206
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.032
Pgp-sub 0
HIA 0.003
CACO-2 -4.865
MDCK 0.000011
BBB 0.785
PPB 0.947201
VDSS 1.332
FU 0.0300699
CYP1A2-inh 0.102
CYP1A2-sub 0.412
CYP2c19-inh 0.145
CYP2c19-sub 0.936
CYP2c9-inh 0.271
CYP2c9-sub 0.6
CYP2d6-inh 0.157
CYP2d6-sub 0.894
CYP3a4-inh 0.486
CYP3a4-sub 0.236
CL 9.155
T12 0.034
hERG 0.008
Ames 0.013
ROA 0.062
SkinSen 0.033
Carcinogencity 0.038
EI 0.739
Respiratory 0.916
NR-Aromatase 0.263
Antiviral No
Prediction 0.93513