Chemoinformaics analysis of Dipropyl Disulfide


Molecular Weight 150.312 nRot 5
Heavy Atom Molecular Weight 136.2 nRig 0
Exact Molecular Weight 150.054 nRing 0
Solubility: LogS -3.925 nHRing 0
Solubility: LogP 3.212 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 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 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 2 APOL 25.1551
nHD 0 BPOL 16.5049
QED 0.436
Synth 2.819
Natural Product Likeliness 0.276
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.01
HIA 0.004
CACO-2 -4.241
MDCK 0.0000279
BBB 0.906
PPB 0.845563
VDSS 1.268
FU 0.143286
CYP1A2-inh 0.897
CYP1A2-sub 0.919
CYP2c19-inh 0.401
CYP2c19-sub 0.896
CYP2c9-inh 0.062
CYP2c9-sub 0.798
CYP2d6-inh 0.029
CYP2d6-sub 0.898
CYP3a4-inh 0.021
CYP3a4-sub 0.18
CL 13.487
T12 0.295
hERG 0.045
Ames 0.121
ROA 0.042
SkinSen 0.887
Carcinogencity 0.381
EI 0.995
Respiratory 0.387
NR-Aromatase 0.011
Antiviral No
Prediction 0.951689