Chemoinformaics analysis of trans-Propenyl propyl disulfide


Molecular Weight 148.296 nRot 4
Heavy Atom Molecular Weight 136.2 nRig 1
Exact Molecular Weight 148.038 nRing 0
Solubility: LogS -3.473 nHRing 0
Solubility: LogP 3.203 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 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 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 2 APOL 23.8215
nHD 0 BPOL 14.4985
QED 0.443
Synth 3.844
Natural Product Likeliness 2.162
NR-PPAR-gamma 0.151
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -4.244
MDCK 0.0000208
BBB 0.874
PPB 0.926898
VDSS 3.002
FU 0.0665524
CYP1A2-inh 0.966
CYP1A2-sub 0.9
CYP2c19-inh 0.888
CYP2c19-sub 0.808
CYP2c9-inh 0.265
CYP2c9-sub 0.877
CYP2d6-inh 0.483
CYP2d6-sub 0.862
CYP3a4-inh 0.077
CYP3a4-sub 0.226
CL 12.766
T12 0.346
hERG 0.006
Ames 0.369
ROA 0.064
SkinSen 0.952
Carcinogencity 0.125
EI 0.995
Respiratory 0.969
NR-Aromatase 0.042
Antiviral No
Prediction 0.950833