Chemoinformaics analysis of 2(3H)-Benzothiazolone


Molecular Weight 151.19 nRot 0
Heavy Atom Molecular Weight 146.15 nRig 15
Exact Molecular Weight 151.009 nRing 2
Solubility: LogS -3.539 nHRing 1
Solubility: LogP 4.611 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 19.826
nHD 1 BPOL 8.91403
QED 0.437
Synth 2.517
Natural Product Likeliness 1.402
NR-PPAR-gamma 0.176
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.042
Pgp-sub 0.037
HIA 0.007
CACO-2 -4.855
MDCK 0.0000167
BBB 0.07
PPB 1.00423
VDSS 0.655
FU 0.00647284
CYP1A2-inh 0.945
CYP1A2-sub 0.124
CYP2c19-inh 0.905
CYP2c19-sub 0.058
CYP2c9-inh 0.846
CYP2c9-sub 0.9
CYP2d6-inh 0.896
CYP2d6-sub 0.833
CYP3a4-inh 0.796
CYP3a4-sub 0.208
CL 15.735
T12 0.866
hERG 0.08
Ames 0.843
ROA 0.404
SkinSen 0.946
Carcinogencity 0.615
EI 0.934
Respiratory 0.484
NR-Aromatase 0.877
Antiviral No
Prediction 0.704435