Chemoinformaics analysis of 2,5-Dimethylthiophene


Molecular Weight 112.197 nRot 0
Heavy Atom Molecular Weight 104.133 nRig 5
Exact Molecular Weight 112.035 nRing 1
Solubility: LogS -2.838 nHRing 1
Solubility: LogP 2.751 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 18.2543
nHD 0 BPOL 10.4857
QED 0.483
Synth 2.135
Natural Product Likeliness -1.405
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.177
MDCK 0.0000238
BBB 0.833
PPB 0.94375
VDSS 2.034
FU 0.0544679
CYP1A2-inh 0.96
CYP1A2-sub 0.948
CYP2c19-inh 0.934
CYP2c19-sub 0.813
CYP2c9-inh 0.297
CYP2c9-sub 0.816
CYP2d6-inh 0.694
CYP2d6-sub 0.904
CYP3a4-inh 0.119
CYP3a4-sub 0.493
CL 9.957
T12 0.288
hERG 0.013
Ames 0.025
ROA 0.045
SkinSen 0.272
Carcinogencity 0.529
EI 0.995
Respiratory 0.9
NR-Aromatase 0.005
Antiviral No
Prediction 0.935575