Chemoinformaics analysis of Benzo[b] thiophene – 3 – carboxylic acid


Molecular Weight 482.47 nRot 5
Heavy Atom Molecular Weight 464.326 nRig 26
Exact Molecular Weight 482.078 nRing 4
Solubility: LogS -3.642 nHRing 2
Solubility: LogP 4.789 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 17
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 9 APOL 61.9283
nHD 3 BPOL 28.8997
QED 0.215
Synth 3.117
Natural Product Likeliness -0.196
NR-PPAR-gamma 0.552
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.017
HIA 0.554
CACO-2 -5.234
MDCK 0.0000146
BBB 0.006
PPB 1.00934
VDSS 0.204
FU 0.00651062
CYP1A2-inh 0.125
CYP1A2-sub 0.754
CYP2c19-inh 0.096
CYP2c19-sub 0.056
CYP2c9-inh 0.723
CYP2c9-sub 0.17
CYP2d6-inh 0.038
CYP2d6-sub 0.131
CYP3a4-inh 0.154
CYP3a4-sub 0.086
CL 1.012
T12 0.615
hERG 0.007
Ames 0.126
ROA 0.995
SkinSen 0.43
Carcinogencity 0.788
EI 0.06
Respiratory 0.905
NR-Aromatase 0.054
Antiviral Yes
Prediction 0.89369