Chemoinformaics analysis of (2-ACETYLOXY-3-CARBOXYPROPYL)-TRIMETHYLAZANIUM


Molecular Weight 204.246 nRot 5
Heavy Atom Molecular Weight 186.102 nRig 4
Exact Molecular Weight 204.123 nRing 0
Solubility: LogS -5.434 nHRing 0
Solubility: LogP 6.286 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 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 18 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 3 APOL 31.3403
nHD 1 BPOL 23.8097
QED 0.412
Synth 3.162
Natural Product Likeliness 2.774
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.768
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.565
MDCK 0.0000154
BBB 0.218
PPB 0.944348
VDSS 5.502
FU 0.0462555
CYP1A2-inh 0.904
CYP1A2-sub 0.323
CYP2c19-inh 0.484
CYP2c19-sub 0.876
CYP2c9-inh 0.363
CYP2c9-sub 0.909
CYP2d6-inh 0.407
CYP2d6-sub 0.538
CYP3a4-inh 0.321
CYP3a4-sub 0.269
CL 14.162
T12 0.307
hERG 0.029
Ames 0.004
ROA 0.016
SkinSen 0.965
Carcinogencity 0.772
EI 0.983
Respiratory 0.262
NR-Aromatase 0.019
Antiviral No
Prediction 0.90286