Chemoinformaics analysis of 2-(Methylthio)benzothiazole


Molecular Weight 181.285 nRot 1
Heavy Atom Molecular Weight 174.229 nRig 10
Exact Molecular Weight 181.002 nRing 2
Solubility: LogS -3.572 nHRing 1
Solubility: LogP 3.274 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 11 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 3 APOL 24.9276
nHD 0 BPOL 13.0824
QED 0.627
Synth 1.921
Natural Product Likeliness -2.518
NR-PPAR-gamma 0.775
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.554
MDCK 0.0000249
BBB 0.826
PPB 0.966382
VDSS 1.216
FU 0.0277663
CYP1A2-inh 0.995
CYP1A2-sub 0.537
CYP2c19-inh 0.915
CYP2c19-sub 0.185
CYP2c9-inh 0.633
CYP2c9-sub 0.604
CYP2d6-inh 0.035
CYP2d6-sub 0.719
CYP3a4-inh 0.036
CYP3a4-sub 0.312
CL 6.202
T12 0.144
hERG 0.013
Ames 0.089
ROA 0.013
SkinSen 0.821
Carcinogencity 0.9
EI 0.986
Respiratory 0.628
NR-Aromatase 0.652
Antiviral No
Prediction 0.757982