Chemoinformaics analysis of 3-METHYL-5-PHENYLISOTHIAZOLE


Molecular Weight 175.256 nRot 1
Heavy Atom Molecular Weight 166.184 nRig 11
Exact Molecular Weight 175.046 nRing 2
Solubility: LogS -3.889 nHRing 1
Solubility: LogP 3.214 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 11
No. of Oxygen atom 0 No. of Arom Bond 11
nHA 2 APOL 26.7011
nHD 0 BPOL 12.6289
QED 0.649
Synth 2.114
Natural Product Likeliness -1.245
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.363
MDCK 0.0000182
BBB 0.262
PPB 0.962567
VDSS 1.173
FU 0.0317931
CYP1A2-inh 0.982
CYP1A2-sub 0.863
CYP2c19-inh 0.925
CYP2c19-sub 0.249
CYP2c9-inh 0.596
CYP2c9-sub 0.712
CYP2d6-inh 0.442
CYP2d6-sub 0.627
CYP3a4-inh 0.201
CYP3a4-sub 0.317
CL 2.409
T12 0.247
hERG 0.056
Ames 0.718
ROA 0.733
SkinSen 0.924
Carcinogencity 0.817
EI 0.92
Respiratory 0.469
NR-Aromatase 0.026
Antiviral No
Prediction 0.825226