Chemoinformaics analysis of (E)-1-Propenyl sec-butyl disulfide


Molecular Weight 162.323 nRot 4
Heavy Atom Molecular Weight 148.211 nRig 1
Exact Molecular Weight 162.054 nRing 0
Solubility: LogS -3.649 nHRing 0
Solubility: LogP 3.663 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 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 7 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 26.8251
nHD 0 BPOL 16.5049
QED 0.578
Synth 4.43
Natural Product Likeliness 2.096
NR-PPAR-gamma 0.138
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -4.252
MDCK 0.0000114
BBB 0.909
PPB 0.932023
VDSS 3.423
FU 0.0883114
CYP1A2-inh 0.967
CYP1A2-sub 0.891
CYP2c19-inh 0.884
CYP2c19-sub 0.834
CYP2c9-inh 0.593
CYP2c9-sub 0.856
CYP2d6-inh 0.224
CYP2d6-sub 0.716
CYP3a4-inh 0.073
CYP3a4-sub 0.266
CL 12.936
T12 0.35
hERG 0.007
Ames 0.049
ROA 0.146
SkinSen 0.945
Carcinogencity 0.132
EI 0.992
Respiratory 0.971
NR-Aromatase 0.018
Antiviral No
Prediction 0.951564