Chemoinformaics analysis of DIISOAMYL DISULFIDE


Molecular Weight 206.42 nRot 7
Heavy Atom Molecular Weight 184.244 nRig 0
Exact Molecular Weight 206.116 nRing 0
Solubility: LogS -5.661 nHRing 0
Solubility: LogP 4.715 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 37.1694
nHD 0 BPOL 24.5306
QED 0.445
Synth 2.678
Natural Product Likeliness 0.149
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.284
MDCK 0.0000243
BBB 0.775
PPB 0.960453
VDSS 1.527
FU 0.0353524
CYP1A2-inh 0.708
CYP1A2-sub 0.687
CYP2c19-inh 0.634
CYP2c19-sub 0.919
CYP2c9-inh 0.654
CYP2c9-sub 0.94
CYP2d6-inh 0.02
CYP2d6-sub 0.207
CYP3a4-inh 0.038
CYP3a4-sub 0.215
CL 13.12
T12 0.124
hERG 0.02
Ames 0.042
ROA 0.024
SkinSen 0.912
Carcinogencity 0.349
EI 0.993
Respiratory 0.167
NR-Aromatase 0.004
Antiviral No
Prediction 0.834033