Chemoinformaics analysis of 2-Methylbenzo[b]thiophene


Molecular Weight 148.23 nRot 0
Heavy Atom Molecular Weight 140.166 nRig 10
Exact Molecular Weight 148.035 nRing 2
Solubility: LogS -4.012 nHRing 1
Solubility: LogP 3.612 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 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 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 1 APOL 23.2643
nHD 0 BPOL 10.4857
QED 0.538
Synth 1.822
Natural Product Likeliness -1.595
NR-PPAR-gamma 0.043
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.271
MDCK 0.0000159
BBB 0.574
PPB 0.964208
VDSS 2.59
FU 0.0241843
CYP1A2-inh 0.989
CYP1A2-sub 0.849
CYP2c19-inh 0.934
CYP2c19-sub 0.402
CYP2c9-inh 0.477
CYP2c9-sub 0.822
CYP2d6-inh 0.39
CYP2d6-sub 0.895
CYP3a4-inh 0.095
CYP3a4-sub 0.318
CL 9.518
T12 0.158
hERG 0.024
Ames 0.174
ROA 0.042
SkinSen 0.671
Carcinogencity 0.779
EI 0.995
Respiratory 0.438
NR-Aromatase 0.017
Antiviral No
Prediction 0.849133