Chemoinformaics analysis of Allyl methyl trisulfide


Molecular Weight 152.309 nRot 4
Heavy Atom Molecular Weight 144.245 nRig 1
Exact Molecular Weight 151.979 nRing 0
Solubility: LogS -4.244 nHRing 0
Solubility: LogP 1.741 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 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 20.7143
nHD 0 BPOL 10.4857
QED 0.345
Synth 4.099
Natural Product Likeliness 2.315
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.533
MDCK 0.0000241
BBB 0.902
PPB 0.646973
VDSS 0.962
FU 0.162156
CYP1A2-inh 0.91
CYP1A2-sub 0.915
CYP2c19-inh 0.963
CYP2c19-sub 0.851
CYP2c9-inh 0.827
CYP2c9-sub 0.811
CYP2d6-inh 0.129
CYP2d6-sub 0.866
CYP3a4-inh 0.084
CYP3a4-sub 0.355
CL 11.705
T12 0.27
hERG 0.063
Ames 0.732
ROA 0.907
SkinSen 0.958
Carcinogencity 0.427
EI 0.996
Respiratory 0.983
NR-Aromatase 0.024
Antiviral No
Prediction 0.958765