Chemoinformaics analysis of 2-Methylthiophene


Molecular Weight 98.17 nRot 0
Heavy Atom Molecular Weight 92.122 nRig 5
Exact Molecular Weight 98.019 nRing 1
Solubility: LogS -2.289 nHRing 1
Solubility: LogP 2.202 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 15.2508
nHD 0 BPOL 8.47924
QED 0.466
Synth 2.648
Natural Product Likeliness -1.968
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.013
MDCK 0.0000568
BBB 0.796
PPB 0.789925
VDSS 2.486
FU 0.221023
CYP1A2-inh 0.955
CYP1A2-sub 0.942
CYP2c19-inh 0.74
CYP2c19-sub 0.727
CYP2c9-inh 0.082
CYP2c9-sub 0.744
CYP2d6-inh 0.806
CYP2d6-sub 0.904
CYP3a4-inh 0.029
CYP3a4-sub 0.413
CL 8.602
T12 0.641
hERG 0.017
Ames 0.036
ROA 0.047
SkinSen 0.477
Carcinogencity 0.122
EI 0.996
Respiratory 0.877
NR-Aromatase 0.004
Antiviral No
Prediction 0.895075