Chemoinformaics analysis of Dibutyl disulfide


Molecular Weight 178.366 nRot 7
Heavy Atom Molecular Weight 160.222 nRig 0
Exact Molecular Weight 178.085 nRing 0
Solubility: LogS -4.919 nHRing 0
Solubility: LogP 4.141 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 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 2 APOL 31.1623
nHD 0 BPOL 20.5177
QED 0.427
Synth 2.477
Natural Product Likeliness -0.012
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.346
MDCK 0.0000218
BBB 0.826
PPB 0.93351
VDSS 1.637
FU 0.0655571
CYP1A2-inh 0.957
CYP1A2-sub 0.89
CYP2c19-inh 0.683
CYP2c19-sub 0.868
CYP2c9-inh 0.224
CYP2c9-sub 0.829
CYP2d6-inh 0.067
CYP2d6-sub 0.876
CYP3a4-inh 0.097
CYP3a4-sub 0.163
CL 13.109
T12 0.218
hERG 0.092
Ames 0.056
ROA 0.042
SkinSen 0.922
Carcinogencity 0.311
EI 0.991
Respiratory 0.372
NR-Aromatase 0.016
Antiviral No
Prediction 0.930157