Chemoinformaics analysis of 1,3-BENZOTHIAZOLE


Molecular Weight 135.191 nRot 0
Heavy Atom Molecular Weight 130.151 nRig 19
Exact Molecular Weight 135.014 nRing 2
Solubility: LogS -3.287 nHRing 1
Solubility: LogP 0.831 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 2 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 0 No. of Arom Bond 10
nHA 2 APOL 19.024
nHD 0 BPOL 8.61604
QED 0.373
Synth 3.537
Natural Product Likeliness 1.22
NR-PPAR-gamma 0.032
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.042
HIA 0.888
CACO-2 -5.842
MDCK 0.0000261
BBB 0.715
PPB 0.696233
VDSS 0.576
FU 0.129209
CYP1A2-inh 0.062
CYP1A2-sub 0.069
CYP2c19-inh 0.053
CYP2c19-sub 0.189
CYP2c9-inh 0.01
CYP2c9-sub 0.833
CYP2d6-inh 0.125
CYP2d6-sub 0.868
CYP3a4-inh 0.033
CYP3a4-sub 0.132
CL 7.697
T12 0.474
hERG 0.104
Ames 0.438
ROA 0.07
SkinSen 0.042
Carcinogencity 0.713
EI 0.011
Respiratory 0.016
NR-Aromatase 0.418
Antiviral No
Prediction 0.786629