Chemoinformaics analysis of Ethyl propyl disulfide


Molecular Weight 136.285 nRot 4
Heavy Atom Molecular Weight 124.189 nRig 11
Exact Molecular Weight 136.038 nRing 0
Solubility: LogS -2.696 nHRing 0
Solubility: LogP 3.226 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 22.1515
nHD 0 BPOL 14.4985
QED 0.684
Synth 2.557
Natural Product Likeliness 0.826
NR-PPAR-gamma 0.62
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.503
MDCK 0.0000238
BBB 0.216
PPB 0.950766
VDSS 1.857
FU 0.045292
CYP1A2-inh 0.768
CYP1A2-sub 0.907
CYP2c19-inh 0.885
CYP2c19-sub 0.602
CYP2c9-inh 0.711
CYP2c9-sub 0.924
CYP2d6-inh 0.036
CYP2d6-sub 0.237
CYP3a4-inh 0.198
CYP3a4-sub 0.214
CL 6.61
T12 0.304
hERG 0.022
Ames 0.074
ROA 0.101
SkinSen 0.412
Carcinogencity 0.49
EI 0.975
Respiratory 0.12
NR-Aromatase 0.061
Antiviral No
Prediction 0.950308