Chemoinformaics analysis of Diisopropyl disulfide


Molecular Weight 150.312 nRot 3
Heavy Atom Molecular Weight 136.2 nRig 0
Exact Molecular Weight 150.054 nRing 0
Solubility: LogS -2.807 nHRing 0
Solubility: LogP 3.512 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 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 14 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 25.1551
nHD 0 BPOL 16.5049
QED 0.567
Synth 3.357
Natural Product Likeliness 0.183
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.056
CACO-2 -4.216
MDCK 0.0000284
BBB 0.891
PPB 0.790297
VDSS 1.551
FU 0.292958
CYP1A2-inh 0.894
CYP1A2-sub 0.68
CYP2c19-inh 0.183
CYP2c19-sub 0.922
CYP2c9-inh 0.16
CYP2c9-sub 0.619
CYP2d6-inh 0.003
CYP2d6-sub 0.223
CYP3a4-inh 0.01
CYP3a4-sub 0.23
CL 13.643
T12 0.534
hERG 0.019
Ames 0.661
ROA 0.134
SkinSen 0.911
Carcinogencity 0.709
EI 0.994
Respiratory 0.953
NR-Aromatase 0.002
Antiviral No
Prediction 0.949689