Chemoinformaics analysis of 4-Acetyloxybut-2-enyl acetate


Molecular Weight 172.18 nRot 4
Heavy Atom Molecular Weight 160.084 nRig 3
Exact Molecular Weight 172.074 nRing 0
Solubility: LogS -0.672 nHRing 0
Solubility: LogP 0.83 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 24.5695
nHD 0 BPOL 17.2465
QED 0.462
Synth 2.478
Natural Product Likeliness 0.902
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.481
MDCK 0.000216142
BBB 0.96
PPB 0.132
VDSS 0.819
FU 0.8396
CYP1A2-inh 0.249
CYP1A2-sub 0.075
CYP2c19-inh 0.029
CYP2c19-sub 0.14
CYP2c9-inh 0.002
CYP2c9-sub 0.167
CYP2d6-inh 0.031
CYP2d6-sub 0.157
CYP3a4-inh 0.034
CYP3a4-sub 0.249
CL 4.689
T12 0.925
hERG 0.02
Ames 0.108
ROA 0.03
SkinSen 0.908
Carcinogencity 0.733
EI 0.983
Respiratory 0.036
NR-Aromatase 0.005
Antiviral No
Prediction 0.929451