Chemoinformaics analysis of Boronic acid, ethyl-, bis(2-mercaptoethyl ester)


Molecular Weight 194.13 nRot 7
Heavy Atom Molecular Weight 179.01 nRig 0
Exact Molecular Weight 194.061 nRing 0
Solubility: LogS -1.891 nHRing 0
Solubility: LogP 1.075 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 30.4559
nHD 2 BPOL 27.5201
QED 0.471
Synth 4.569
Natural Product Likeliness -0.039
NR-PPAR-gamma 0.368
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.243
HIA 0.072
CACO-2 -5.084
MDCK 0.0000214
BBB 0.01
PPB 0.916083
VDSS 1.315
FU 0.0379624
CYP1A2-inh 0.034
CYP1A2-sub 0.313
CYP2c19-inh 0.021
CYP2c19-sub 0.376
CYP2c9-inh 0.003
CYP2c9-sub 0.866
CYP2d6-inh 0.004
CYP2d6-sub 0.624
CYP3a4-inh 0.005
CYP3a4-sub 0.071
CL 9.761
T12 0.822
hERG 0.001
Ames 0.965
ROA 0.086
SkinSen 0.791
Carcinogencity 0.946
EI 0.993
Respiratory 0.664
NR-Aromatase 0.027
Antiviral No
Prediction 0.900326