Chemoinformaics analysis of Dipropyl trisulfide


Molecular Weight 182.379 nRot 6
Heavy Atom Molecular Weight 168.267 nRig 7
Exact Molecular Weight 182.026 nRing 0
Solubility: LogS -2.474 nHRing 0
Solubility: LogP 2.73 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 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 3 APOL 28.0551
nHD 0 BPOL 16.5049
QED 0.586
Synth 2.716
Natural Product Likeliness 1.761
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.932
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.443
MDCK 0.0000441
BBB 0.954
PPB 0.817257
VDSS 0.626
FU 0.229849
CYP1A2-inh 0.225
CYP1A2-sub 0.243
CYP2c19-inh 0.062
CYP2c19-sub 0.366
CYP2c9-inh 0.03
CYP2c9-sub 0.848
CYP2d6-inh 0.069
CYP2d6-sub 0.422
CYP3a4-inh 0.14
CYP3a4-sub 0.222
CL 9.17
T12 0.732
hERG 0.014
Ames 0.019
ROA 0.014
SkinSen 0.925
Carcinogencity 0.727
EI 0.908
Respiratory 0.129
NR-Aromatase 0.025
Antiviral No
Prediction 0.974447