Chemoinformaics analysis of BENZYL (E)-2-METHYLBUT-2-ENOATE


Molecular Weight 190.242 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 18
Exact Molecular Weight 190.099 nRing 1
Solubility: LogS -3.999 nHRing 0
Solubility: LogP 3.625 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 30.9791
nHD 0 BPOL 16.6489
QED 0.775
Synth 1.863
Natural Product Likeliness 0.542
NR-PPAR-gamma 0.928
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.719
MDCK 0.0000188
BBB 0.052
PPB 0.969628
VDSS 0.452
FU 0.0255771
CYP1A2-inh 0.954
CYP1A2-sub 0.87
CYP2c19-inh 0.862
CYP2c19-sub 0.078
CYP2c9-inh 0.69
CYP2c9-sub 0.911
CYP2d6-inh 0.594
CYP2d6-sub 0.87
CYP3a4-inh 0.602
CYP3a4-sub 0.222
CL 2.255
T12 0.311
hERG 0.017
Ames 0.655
ROA 0.125
SkinSen 0.154
Carcinogencity 0.538
EI 0.709
Respiratory 0.167
NR-Aromatase 0.919
Antiviral No
Prediction 0.650866