Chemoinformaics analysis of Dibutyl trisulfide


Molecular Weight 210.433 nRot 8
Heavy Atom Molecular Weight 192.289 nRig 0
Exact Molecular Weight 210.057 nRing 0
Solubility: LogS -5.557 nHRing 0
Solubility: LogP 3.964 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 3 APOL 34.0623
nHD 0 BPOL 20.5177
QED 0.424
Synth 2.864
Natural Product Likeliness 0.388
NR-PPAR-gamma 0.051
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.017
HIA 0.003
CACO-2 -4.428
MDCK 0.0000238
BBB 0.602
PPB 0.866202
VDSS 1.304
FU 0.0708747
CYP1A2-inh 0.908
CYP1A2-sub 0.919
CYP2c19-inh 0.976
CYP2c19-sub 0.876
CYP2c9-inh 0.825
CYP2c9-sub 0.89
CYP2d6-inh 0.209
CYP2d6-sub 0.769
CYP3a4-inh 0.109
CYP3a4-sub 0.181
CL 12.01
T12 0.119
hERG 0.199
Ames 0.382
ROA 0.125
SkinSen 0.95
Carcinogencity 0.343
EI 0.993
Respiratory 0.961
NR-Aromatase 0.044
Antiviral No
Prediction 0.9178