Chemoinformaics analysis of S-2-propenyl (allyl)-l-cysteine sulfoxide


Molecular Weight 217.29 nRot 7
Heavy Atom Molecular Weight 202.17 nRig 3
Exact Molecular Weight 217.077 nRing 0
Solubility: LogS -0.535 nHRing 0
Solubility: LogP -1.723 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 31.4379
nHD 2 BPOL 19.9041
QED 0.473
Synth 5.216
Natural Product Likeliness 0.538
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.009
HIA 0.014
CACO-2 -5.607
MDCK 0.0000763
BBB 0.029
PPB 0.601954
VDSS 0.517
FU 0.335186
CYP1A2-inh 0.003
CYP1A2-sub 0.383
CYP2c19-inh 0.018
CYP2c19-sub 0.085
CYP2c9-inh 0.02
CYP2c9-sub 0.338
CYP2d6-inh 0.007
CYP2d6-sub 0.143
CYP3a4-inh 0.015
CYP3a4-sub 0.053
CL 2.35
T12 0.827
hERG 0.002
Ames 0.448
ROA 0.108
SkinSen 0.038
Carcinogencity 0.243
EI 0.097
Respiratory 0.918
NR-Aromatase 0.004
Antiviral No
Prediction 0.93837