Chemoinformaics analysis of 1-ACETYLOXYETHYL ACETATE


Molecular Weight 146.142 nRot 2
Heavy Atom Molecular Weight 136.062 nRig 1
Exact Molecular Weight 146.058 nRing 0
Solubility: LogS -5.772 nHRing 0
Solubility: LogP 5.615 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 19.8959
nHD 0 BPOL 15.2401
QED 0.385
Synth 1.701
Natural Product Likeliness 0.244
NR-PPAR-gamma 0.086
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.295
Pgp-sub 0.005
HIA 0.002
CACO-2 -4.576
MDCK 0.0000212
BBB 0.371
PPB 0.967685
VDSS 0.91
FU 0.0252668
CYP1A2-inh 0.958
CYP1A2-sub 0.23
CYP2c19-inh 0.715
CYP2c19-sub 0.111
CYP2c9-inh 0.477
CYP2c9-sub 0.853
CYP2d6-inh 0.09
CYP2d6-sub 0.076
CYP3a4-inh 0.399
CYP3a4-sub 0.107
CL 8.811
T12 0.498
hERG 0.223
Ames 0.005
ROA 0.055
SkinSen 0.939
Carcinogencity 0.127
EI 0.98
Respiratory 0.728
NR-Aromatase 0.044
Antiviral No
Prediction 0.966442