Chemoinformaics analysis of 4-(5-THIOPHEN-2-YLTHIOPHEN-2-YL)BUT-3-YNYL ACETATE


Molecular Weight 276.382 nRot 3
Heavy Atom Molecular Weight 264.286 nRig 36
Exact Molecular Weight 276.028 nRing 2
Solubility: LogS -3.472 nHRing 2
Solubility: LogP 3.296 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 4 APOL 38.7855
nHD 0 BPOL 19.5625
QED 0.538
Synth 4.959
Natural Product Likeliness 0.955
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.003
HIA 0.391
CACO-2 -4.952
MDCK 0.0000168
BBB 0.646
PPB 0.836494
VDSS 1.922
FU 0.169917
CYP1A2-inh 0.007
CYP1A2-sub 0.277
CYP2c19-inh 0.544
CYP2c19-sub 0.916
CYP2c9-inh 0.919
CYP2c9-sub 0.239
CYP2d6-inh 0.013
CYP2d6-sub 0.167
CYP3a4-inh 0.93
CYP3a4-sub 0.961
CL 15.397
T12 0.326
hERG 0.028
Ames 0.011
ROA 0.787
SkinSen 0.24
Carcinogencity 0.954
EI 0.004
Respiratory 0.329
NR-Aromatase 0.006
Antiviral No
Prediction 0.690912