Chemoinformaics analysis of  Allyl-2-Propene-L-Thiosulfinate


Molecular Weight 162.279 nRot 5
Heavy Atom Molecular Weight 152.199 nRig 3
Exact Molecular Weight 162.017 nRing 0
Solubility: LogS -2.532 nHRing 0
Solubility: LogP 2.287 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 1 No. of Arom Bond 0
nHA 2 APOL 23.2899
nHD 0 BPOL 14.2281
QED 0.565
Synth 4.957
Natural Product Likeliness 0.751
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.113
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.471
MDCK 0.0000323
BBB 0.262
PPB 0.967673
VDSS 1.146
FU 0.0147555
CYP1A2-inh 0.348
CYP1A2-sub 0.737
CYP2c19-inh 0.106
CYP2c19-sub 0.843
CYP2c9-inh 0.023
CYP2c9-sub 0.81
CYP2d6-inh 0.038
CYP2d6-sub 0.889
CYP3a4-inh 0.086
CYP3a4-sub 0.321
CL 8.785
T12 0.756
hERG 0.003
Ames 0.849
ROA 0.807
SkinSen 0.883
Carcinogencity 0.925
EI 0.979
Respiratory 0.758
NR-Aromatase 0.048
Antiviral No
Prediction 0.973242