Chemoinformaics analysis of Bis(1-methyl thio)propyl disulfide


Molecular Weight 242.5 nRot 7
Heavy Atom Molecular Weight 224.356 nRig 0
Exact Molecular Weight 242.029 nRing 0
Solubility: LogS -4.276 nHRing 0
Solubility: LogP 3.76 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 4 APOL 36.9623
nHD 0 BPOL 25.4377
QED 0.474
Synth 4.884
Natural Product Likeliness 0.544
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.116
HIA 0.036
CACO-2 -4.882
MDCK 0.00000545
BBB 0.27
PPB 0.941863
VDSS 1.82
FU 0.0263805
CYP1A2-inh 0.99
CYP1A2-sub 0.888
CYP2c19-inh 0.592
CYP2c19-sub 0.886
CYP2c9-inh 0.535
CYP2c9-sub 0.577
CYP2d6-inh 0.001
CYP2d6-sub 0.685
CYP3a4-inh 0.016
CYP3a4-sub 0.396
CL 12.931
T12 0.324
hERG 0.005
Ames 0.003
ROA 0.034
SkinSen 0.571
Carcinogencity 0.887
EI 0.824
Respiratory 0.057
NR-Aromatase 0.014
Antiviral No
Prediction 0.932137