Chemoinformaics analysis of Methyl Propanyl Disulfide


Molecular Weight 122.258 nRot 3
Heavy Atom Molecular Weight 112.178 nRig 0
Exact Molecular Weight 122.022 nRing 0
Solubility: LogS -3.396 nHRing 0
Solubility: LogP 2.359 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 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 19.1479
nHD 0 BPOL 12.4921
QED 0.416
Synth 3.183
Natural Product Likeliness 0.884
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.017
HIA 0.006
CACO-2 -4.259
MDCK 0.0000283
BBB 0.906
PPB 0.602201
VDSS 1.261
FU 0.368995
CYP1A2-inh 0.911
CYP1A2-sub 0.911
CYP2c19-inh 0.387
CYP2c19-sub 0.892
CYP2c9-inh 0.049
CYP2c9-sub 0.808
CYP2d6-inh 0.013
CYP2d6-sub 0.861
CYP3a4-inh 0.013
CYP3a4-sub 0.249
CL 13.533
T12 0.46
hERG 0.039
Ames 0.2
ROA 0.238
SkinSen 0.923
Carcinogencity 0.516
EI 0.996
Respiratory 0.905
NR-Aromatase 0.012
Antiviral No
Prediction 0.966992