Chemoinformaics analysis of sulfinylbis- (CAS) Dimethyl sulfoxide


Molecular Weight 78.136 nRot 0
Heavy Atom Molecular Weight 72.088 nRig 0
Exact Molecular Weight 78.0139 nRing 0
Solubility: LogS 0.477 nHRing 0
Solubility: LogP -0.53 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 10 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 11.0428
nHD 0 BPOL 10.5772
QED 0.374
Synth 4.851
Natural Product Likeliness 0.113
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.191
HIA 0.012
CACO-2 -4.535
MDCK 0.0000591
BBB 0.491
PPB 0.19289
VDSS 1.092
FU 0.819707
CYP1A2-inh 0.206
CYP1A2-sub 0.806
CYP2c19-inh 0.022
CYP2c19-sub 0.848
CYP2c9-inh 0.006
CYP2c9-sub 0.173
CYP2d6-inh 0.003
CYP2d6-sub 0.42
CYP3a4-inh 0.005
CYP3a4-sub 0.327
CL 3.907
T12 0.793
hERG 0.008
Ames 0.898
ROA 0.023
SkinSen 0.745
Carcinogencity 0.974
EI 0.98
Respiratory 0.57
NR-Aromatase 0.005
Antiviral No
Prediction 0.947667