Chemoinformaics analysis of diallyldisulfide (allyldisulfide)


Molecular Weight 146.28 nRot 5
Heavy Atom Molecular Weight 136.2 nRig 2
Exact Molecular Weight 146.022 nRing 0
Solubility: LogS -3.508 nHRing 0
Solubility: LogP 2.452 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 0.332
Synth 3.936
Natural Product Likeliness 0.884
NR-PPAR-gamma 0.164
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.031
Pgp-sub 0
HIA 0.004
CACO-2 -4.442
MDCK 0.0000246
BBB 0.799
PPB 0.775351
VDSS 1.169
FU 0.0343154
CYP1A2-inh 0.848
CYP1A2-sub 0.853
CYP2c19-inh 0.78
CYP2c19-sub 0.836
CYP2c9-inh 0.269
CYP2c9-sub 0.856
CYP2d6-inh 0.268
CYP2d6-sub 0.924
CYP3a4-inh 0.712
CYP3a4-sub 0.361
CL 13.817
T12 0.503
hERG 0.008
Ames 0.592
ROA 0.136
SkinSen 0.956
Carcinogencity 0.227
EI 0.996
Respiratory 0.493
NR-Aromatase 0.015
Antiviral No
Prediction 0.945276