Chemoinformaics analysis of Diallylmonosulfide (DMS)


Molecular Weight 114.213 nRot 4
Heavy Atom Molecular Weight 104.133 nRig 2
Exact Molecular Weight 114.05 nRing 0
Solubility: LogS -2.012 nHRing 0
Solubility: LogP 2.326 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 0 No. of Arom Bond 0
nHA 1 APOL 19.5879
nHD 0 BPOL 12.4921
QED 0.398
Synth 3.405
Natural Product Likeliness 0.047
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.062
Pgp-sub 0
HIA 0.004
CACO-2 -4.618
MDCK 0.0000192
BBB 0.936
PPB 0.757412
VDSS 1.247
FU 0.0563404
CYP1A2-inh 0.821
CYP1A2-sub 0.709
CYP2c19-inh 0.428
CYP2c19-sub 0.819
CYP2c9-inh 0.05
CYP2c9-sub 0.836
CYP2d6-inh 0.313
CYP2d6-sub 0.918
CYP3a4-inh 0.607
CYP3a4-sub 0.336
CL 11.594
T12 0.866
hERG 0.005
Ames 0.104
ROA 0.046
SkinSen 0.94
Carcinogencity 0.46
EI 0.996
Respiratory 0.266
NR-Aromatase 0.007
Antiviral No
Prediction 0.952376