Chemoinformaics analysis of Methyl pentyl tetrasulfide


Molecular Weight 214.446 nRot 7
Heavy Atom Molecular Weight 200.334 nRig 0
Exact Molecular Weight 213.998 nRing 0
Solubility: LogS -5.529 nHRing 0
Solubility: LogP 3.165 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 3.349
Natural Product Likeliness 1.354
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.005
HIA 0.005
CACO-2 -4.686
MDCK 0.0000276
BBB 0.837
PPB 0.621695
VDSS 1.143
FU 0.188322
CYP1A2-inh 0.952
CYP1A2-sub 0.912
CYP2c19-inh 0.987
CYP2c19-sub 0.866
CYP2c9-inh 0.887
CYP2c9-sub 0.827
CYP2d6-inh 0.08
CYP2d6-sub 0.474
CYP3a4-inh 0.035
CYP3a4-sub 0.227
CL 10.233
T12 0.072
hERG 0.339
Ames 0.6
ROA 0.805
SkinSen 0.963
Carcinogencity 0.234
EI 0.994
Respiratory 0.986
NR-Aromatase 0.217
Antiviral No
Prediction 0.964027