Chemoinformaics analysis of 3-ACETYLOXY-4-(TRIMETHYLAZANIUMYL)BUTANOATE


Molecular Weight 203.238 nRot 5
Heavy Atom Molecular Weight 186.102 nRig 17
Exact Molecular Weight 203.116 nRing 0
Solubility: LogS -6.828 nHRing 0
Solubility: LogP 6.737 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 30.6735
nHD 0 BPOL 23.6745
QED 0.503
Synth 4.275
Natural Product Likeliness 3.393
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.266
Pgp-sub 0
HIA 0.005
CACO-2 -4.683
MDCK 0.00001
BBB 0.338
PPB 0.978707
VDSS 2.78
FU 0.0299592
CYP1A2-inh 0.109
CYP1A2-sub 0.554
CYP2c19-inh 0.267
CYP2c19-sub 0.954
CYP2c9-inh 0.278
CYP2c9-sub 0.686
CYP2d6-inh 0.508
CYP2d6-sub 0.859
CYP3a4-inh 0.882
CYP3a4-sub 0.514
CL 4.165
T12 0.022
hERG 0.004
Ames 0.015
ROA 0.056
SkinSen 0.044
Carcinogencity 0.203
EI 0.495
Respiratory 0.947
NR-Aromatase 0.791
Antiviral No
Prediction 0.930477