Chemoinformaics analysis of 3,4-Diethylthiophene


Molecular Weight 140.251 nRot 2
Heavy Atom Molecular Weight 128.155 nRig 5
Exact Molecular Weight 140.066 nRing 1
Solubility: LogS -3.945 nHRing 1
Solubility: LogP 3.766 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
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 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 1 APOL 24.2615
nHD 0 BPOL 14.4985
QED 0.592
Synth 2.725
Natural Product Likeliness -0.695
NR-PPAR-gamma 0.97
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.009
HIA 0.002
CACO-2 -4.549
MDCK 0.0000427
BBB 0.142
PPB 0.915588
VDSS 1.592
FU 0.117364
CYP1A2-inh 0.99
CYP1A2-sub 0.853
CYP2c19-inh 0.957
CYP2c19-sub 0.802
CYP2c9-inh 0.391
CYP2c9-sub 0.825
CYP2d6-inh 0.958
CYP2d6-sub 0.618
CYP3a4-inh 0.11
CYP3a4-sub 0.426
CL 9.627
T12 0.191
hERG 0.024
Ames 0.014
ROA 0.016
SkinSen 0.411
Carcinogencity 0.035
EI 0.992
Respiratory 0.224
NR-Aromatase 0.011
Antiviral No
Prediction 0.939922