Chemoinformaics analysis of [5-(5-THIOPHEN-2-YLTHIOPHEN-2-YL)THIOPHEN-2-YL]METHANOL


Molecular Weight 278.423 nRot 3
Heavy Atom Molecular Weight 268.343 nRig 21
Exact Molecular Weight 277.989 nRing 3
Solubility: LogS -7.03 nHRing 3
Solubility: LogP 7.642 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 1 No. of Arom Bond 15
nHA 4 APOL 37.8799
nHD 1 BPOL 17.4121
QED 0.383
Synth 4.434
Natural Product Likeliness 2.32
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.167
Pgp-sub 0
HIA 0.003
CACO-2 -4.958
MDCK 0.00000814
BBB 0.871
PPB 0.986957
VDSS 2.377
FU 0.0143387
CYP1A2-inh 0.038
CYP1A2-sub 0.419
CYP2c19-inh 0.081
CYP2c19-sub 0.933
CYP2c9-inh 0.081
CYP2c9-sub 0.302
CYP2d6-inh 0.007
CYP2d6-sub 0.759
CYP3a4-inh 0.177
CYP3a4-sub 0.639
CL 16.167
T12 0.013
hERG 0.127
Ames 0.038
ROA 0.013
SkinSen 0.972
Carcinogencity 0.023
EI 0.031
Respiratory 0.941
NR-Aromatase 0.057
Antiviral No
Prediction 0.725605