Chemoinformaics analysis of (E)-1-Propenyl 2-propenyl disulfide


Molecular Weight 146.28 nRot 4
Heavy Atom Molecular Weight 136.2 nRig 16
Exact Molecular Weight 146.022 nRing 0
Solubility: LogS -7.059 nHRing 0
Solubility: LogP 6.015 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 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 2 APOL 22.4879
nHD 0 BPOL 12.4921
QED 0.493
Synth 1.783
Natural Product Likeliness -0.17
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.431
Pgp-sub 0.078
HIA 0.006
CACO-2 -4.711
MDCK 0.0000132
BBB 0.415
PPB 0.982908
VDSS 1.68
FU 0.00934032
CYP1A2-inh 0.919
CYP1A2-sub 0.641
CYP2c19-inh 0.611
CYP2c19-sub 0.334
CYP2c9-inh 0.468
CYP2c9-sub 0.873
CYP2d6-inh 0.774
CYP2d6-sub 0.927
CYP3a4-inh 0.391
CYP3a4-sub 0.375
CL 5.519
T12 0.056
hERG 0.082
Ames 0.867
ROA 0.193
SkinSen 0.893
Carcinogencity 0.844
EI 0.995
Respiratory 0.086
NR-Aromatase 0.037
Antiviral No
Prediction 0.945276