Chemoinformaics analysis of 2,5-DIMETHYLTHIOPHEN-3-CARBOXYALDEHYDE


Molecular Weight 140.207 nRot 1
Heavy Atom Molecular Weight 132.143 nRig 6
Exact Molecular Weight 140.03 nRing 1
Solubility: LogS -2.414 nHRing 1
Solubility: LogP 2.35 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 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 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 2 APOL 20.7263
nHD 0 BPOL 11.3537
QED 0.546
Synth 2.715
Natural Product Likeliness -0.887
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.294
MDCK 0.0000286
BBB 0.846
PPB 0.852849
VDSS 1.286
FU 0.122947
CYP1A2-inh 0.942
CYP1A2-sub 0.867
CYP2c19-inh 0.677
CYP2c19-sub 0.821
CYP2c9-inh 0.086
CYP2c9-sub 0.795
CYP2d6-inh 0.024
CYP2d6-sub 0.704
CYP3a4-inh 0.022
CYP3a4-sub 0.331
CL 6.944
T12 0.295
hERG 0.007
Ames 0.138
ROA 0.022
SkinSen 0.252
Carcinogencity 0.092
EI 0.996
Respiratory 0.957
NR-Aromatase 0.005
Antiviral No
Prediction 0.916172