Chemoinformaics analysis of BUT-2-ENOIC-ACID-METHYL-ESTER


Molecular Weight 87.098 nRot 2
Heavy Atom Molecular Weight 80.042 nRig 1
Exact Molecular Weight 87.0441 nRing 0
Solubility: LogS 0.363 nHRing 0
Solubility: LogP 0.277 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 12.9516
nHD 1 BPOL 7.89045
QED 0.533
Synth 3.698
Natural Product Likeliness 0.232
NR-PPAR-gamma 0.637
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.008
CACO-2 -4.988
MDCK 0.000105797
BBB 0.896
PPB 0.429885
VDSS 0.268
FU 0.602368
CYP1A2-inh 0.017
CYP1A2-sub 0.111
CYP2c19-inh 0.023
CYP2c19-sub 0.098
CYP2c9-inh 0.006
CYP2c9-sub 0.929
CYP2d6-inh 0.011
CYP2d6-sub 0.344
CYP3a4-inh 0.009
CYP3a4-sub 0.057
CL 5.728
T12 0.865
hERG 0.006
Ames 0.04
ROA 0.354
SkinSen 0.671
Carcinogencity 0.726
EI 0.994
Respiratory 0.262
NR-Aromatase 0.004
Antiviral No
Prediction 0.985927