Chemoinformaics analysis of Bis(1-methyl propenyl) disulfide


Molecular Weight 174.334 nRot 3
Heavy Atom Molecular Weight 160.222 nRig 2
Exact Molecular Weight 174.054 nRing 0
Solubility: LogS -4.656 nHRing 0
Solubility: LogP 3.825 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 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 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 2 APOL 28.4951
nHD 0 BPOL 16.5049
QED 0.588
Synth 4.359
Natural Product Likeliness 0.495
NR-PPAR-gamma 0.365
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.01
CACO-2 -4.358
MDCK 0.0000185
BBB 0.895
PPB 0.942337
VDSS 2.181
FU 0.107711
CYP1A2-inh 0.975
CYP1A2-sub 0.922
CYP2c19-inh 0.968
CYP2c19-sub 0.825
CYP2c9-inh 0.647
CYP2c9-sub 0.76
CYP2d6-inh 0.436
CYP2d6-sub 0.321
CYP3a4-inh 0.048
CYP3a4-sub 0.238
CL 12.758
T12 0.254
hERG 0.009
Ames 0.053
ROA 0.098
SkinSen 0.961
Carcinogencity 0.043
EI 0.994
Respiratory 0.943
NR-Aromatase 0.329
Antiviral No
Prediction 0.946314