Chemoinformaics analysis of 4,5-Dimethylisothiazole


Molecular Weight 113.185 nRot 0
Heavy Atom Molecular Weight 106.129 nRig 8
Exact Molecular Weight 113.03 nRing 1
Solubility: LogS -1.895 nHRing 1
Solubility: LogP 1.841 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 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 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 2 APOL 17.0176
nHD 0 BPOL 10.6224
QED 0.565
Synth 2.352
Natural Product Likeliness 1.256
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.194
HIA 0.008
CACO-2 -4.581
MDCK 0.0000177
BBB 0.839
PPB 0.785007
VDSS 1.075
FU 0.156157
CYP1A2-inh 0.851
CYP1A2-sub 0.859
CYP2c19-inh 0.198
CYP2c19-sub 0.416
CYP2c9-inh 0.066
CYP2c9-sub 0.943
CYP2d6-inh 0.067
CYP2d6-sub 0.913
CYP3a4-inh 0.027
CYP3a4-sub 0.216
CL 9.927
T12 0.888
hERG 0.033
Ames 0.579
ROA 0.95
SkinSen 0.946
Carcinogencity 0.783
EI 0.987
Respiratory 0.944
NR-Aromatase 0.087
Antiviral No
Prediction 0.936575