Chemoinformaics analysis of Diallyl trisulfide


Molecular Weight 178.347 nRot 6
Heavy Atom Molecular Weight 168.267 nRig 26
Exact Molecular Weight 177.994 nRing 0
Solubility: LogS -6.159 nHRing 0
Solubility: LogP 5.494 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 0.65
Synth 6.395
Natural Product Likeliness 3.516
NR-PPAR-gamma 0.959
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.91
MDCK 0.0000198
BBB 0.021
PPB 0.990797
VDSS 0.938
FU 0.0217812
CYP1A2-inh 0.498
CYP1A2-sub 0.608
CYP2c19-inh 0.921
CYP2c19-sub 0.923
CYP2c9-inh 0.892
CYP2c9-sub 0.335
CYP2d6-inh 0.532
CYP2d6-sub 0.224
CYP3a4-inh 0.945
CYP3a4-sub 0.909
CL 10.236
T12 0.078
hERG 0.662
Ames 0.019
ROA 0.803
SkinSen 0.778
Carcinogencity 0.603
EI 0.051
Respiratory 0.934
NR-Aromatase 0.901
Antiviral No
Prediction 0.972242