Chemoinformaics analysis of Allyl propyl tetrasulfide


Molecular Weight 212.43 nRot 7
Heavy Atom Molecular Weight 200.334 nRig 1
Exact Molecular Weight 211.982 nRing 0
Solubility: LogS -5.118 nHRing 0
Solubility: LogP 2.635 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 4 APOL 29.6215
nHD 0 BPOL 14.4985
QED 0.351
Synth 3.785
Natural Product Likeliness 1.434
NR-PPAR-gamma 0.053
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0
HIA 0.003
CACO-2 -4.596
MDCK 0.0000253
BBB 0.972
PPB 0.683135
VDSS 1.094
FU 0.0864921
CYP1A2-inh 0.904
CYP1A2-sub 0.917
CYP2c19-inh 0.99
CYP2c19-sub 0.882
CYP2c9-inh 0.91
CYP2c9-sub 0.894
CYP2d6-inh 0.111
CYP2d6-sub 0.86
CYP3a4-inh 0.188
CYP3a4-sub 0.279
CL 10.244
T12 0.093
hERG 0.141
Ames 0.855
ROA 0.682
SkinSen 0.964
Carcinogencity 0.387
EI 0.995
Respiratory 0.984
NR-Aromatase 0.084
Antiviral No
Prediction 0.944012