Chemoinformaics analysis of Diallyltrisulfide (DTS)


Molecular Weight 178.347 nRot 6
Heavy Atom Molecular Weight 168.267 nRig 2
Exact Molecular Weight 177.994 nRing 0
Solubility: LogS -4.408 nHRing 0
Solubility: LogP 2.302 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 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 3 APOL 25.3879
nHD 0 BPOL 12.4921
QED 0.348
Synth 3.972
Natural Product Likeliness 1.203
NR-PPAR-gamma 0.078
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.085
Pgp-sub 0
HIA 0.004
CACO-2 -4.561
MDCK 0.0000247
BBB 0.954
PPB 0.753345
VDSS 0.977
FU 0.0425128
CYP1A2-inh 0.899
CYP1A2-sub 0.887
CYP2c19-inh 0.975
CYP2c19-sub 0.834
CYP2c9-inh 0.884
CYP2c9-sub 0.888
CYP2d6-inh 0.502
CYP2d6-sub 0.906
CYP3a4-inh 0.694
CYP3a4-sub 0.4
CL 11.88
T12 0.237
hERG 0.02
Ames 0.89
ROA 0.581
SkinSen 0.964
Carcinogencity 0.584
EI 0.995
Respiratory 0.962
NR-Aromatase 0.025
Antiviral No
Prediction 0.972242