Chemoinformaics analysis of Dimethyl pentasulphide


Molecular Weight 190.405 nRot 4
Heavy Atom Molecular Weight 184.357 nRig 0
Exact Molecular Weight 189.907 nRing 0
Solubility: LogS -4.904 nHRing 0
Solubility: LogP 1.003 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 5 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 0 No. of Arom Bond 0
nHA 5 APOL 21.8408
nHD 0 BPOL 8.47924
QED 0.489
Synth 4.753
Natural Product Likeliness 1.424
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.025
CACO-2 -5.153
MDCK 0.0000206
BBB 0.959
PPB 0.273436
VDSS 0.96
FU 0.505694
CYP1A2-inh 0.961
CYP1A2-sub 0.905
CYP2c19-inh 0.993
CYP2c19-sub 0.872
CYP2c9-inh 0.887
CYP2c9-sub 0.646
CYP2d6-inh 0.028
CYP2d6-sub 0.225
CYP3a4-inh 0.009
CYP3a4-sub 0.314
CL 8.7
T12 0.077
hERG 0.385
Ames 0.366
ROA 0.406
SkinSen 0.971
Carcinogencity 0.182
EI 0.995
Respiratory 0.991
NR-Aromatase 0.363
Antiviral No
Prediction 0.991