Chemoinformaics analysis of 3,4-DIMETHYL-2,5-DIOXO-2,5-DIHYDROTHIOPHENE


Molecular Weight 142.179 nRot 0
Heavy Atom Molecular Weight 136.131 nRig 7
Exact Molecular Weight 142.009 nRing 1
Solubility: LogS -2.405 nHRing 1
Solubility: LogP 1.933 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 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 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 18.5248
nHD 0 BPOL 10.2152
QED 0.508
Synth 3.426
Natural Product Likeliness -0.194
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.011
CACO-2 -4.472
MDCK 0.0000257
BBB 0.206
PPB 0.733531
VDSS 1.028
FU 0.298886
CYP1A2-inh 0.928
CYP1A2-sub 0.756
CYP2c19-inh 0.465
CYP2c19-sub 0.808
CYP2c9-inh 0.163
CYP2c9-sub 0.889
CYP2d6-inh 0.008
CYP2d6-sub 0.605
CYP3a4-inh 0.012
CYP3a4-sub 0.15
CL 8.909
T12 0.299
hERG 0.009
Ames 0.128
ROA 0.87
SkinSen 0.929
Carcinogencity 0.605
EI 0.991
Respiratory 0.846
NR-Aromatase 0.226
Antiviral No
Prediction 0.934361