Chemoinformaics analysis of Dipropyl tetrasulfide


Molecular Weight 214.446 nRot 7
Heavy Atom Molecular Weight 200.334 nRig 0
Exact Molecular Weight 213.998 nRing 0
Solubility: LogS -5.218 nHRing 0
Solubility: LogP 3.009 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 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 4 APOL 30.9551
nHD 0 BPOL 16.5049
QED 0.452
Synth 3.461
Natural Product Likeliness 0.731
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.521
MDCK 0.0000258
BBB 0.91
PPB 0.660844
VDSS 1.142
FU 0.153591
CYP1A2-inh 0.813
CYP1A2-sub 0.928
CYP2c19-inh 0.988
CYP2c19-sub 0.903
CYP2c9-inh 0.884
CYP2c9-sub 0.88
CYP2d6-inh 0.083
CYP2d6-sub 0.758
CYP3a4-inh 0.021
CYP3a4-sub 0.197
CL 10.241
T12 0.083
hERG 0.241
Ames 0.737
ROA 0.699
SkinSen 0.956
Carcinogencity 0.29
EI 0.995
Respiratory 0.983
NR-Aromatase 0.114
Antiviral No
Prediction 0.950764