Chemoinformaics analysis of DIBENZYL DISULFIDE


Molecular Weight 246.4 nRot 5
Heavy Atom Molecular Weight 232.288 nRig 12
Exact Molecular Weight 246.054 nRing 2
Solubility: LogS -4.863 nHRing 0
Solubility: LogP 4.116 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 2 APOL 38.5151
nHD 0 BPOL 16.5049
QED 0.55
Synth 1.798
Natural Product Likeliness -0.154
NR-PPAR-gamma 0.037
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.003
HIA 0.011
CACO-2 -4.427
MDCK 0.0000148
BBB 0.843
PPB 0.966627
VDSS 1.308
FU 0.0202206
CYP1A2-inh 0.924
CYP1A2-sub 0.524
CYP2c19-inh 0.961
CYP2c19-sub 0.066
CYP2c9-inh 0.875
CYP2c9-sub 0.096
CYP2d6-inh 0.37
CYP2d6-sub 0.27
CYP3a4-inh 0.532
CYP3a4-sub 0.639
CL 13.73
T12 0.454
hERG 0.147
Ames 0.782
ROA 0.007
SkinSen 0.957
Carcinogencity 0.43
EI 0.991
Respiratory 0.423
NR-Aromatase 0.029
Antiviral No
Prediction 0.607087