Chemoinformaics analysis of (+)-S-(1-propenyl)-L-cysteine sulfoxide (PRENCSO)


Molecular Weight 177.225 nRot 4
Heavy Atom Molecular Weight 166.137 nRig 2
Exact Molecular Weight 177.046 nRing 0
Solubility: LogS -0.173 nHRing 0
Solubility: LogP -2.374 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 23.7607
nHD 1 BPOL 16.1893
QED 0.522
Synth 5.847
Natural Product Likeliness 0.447
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.109
HIA 0.078
CACO-2 -5.325
MDCK 0.00308684
BBB 0.649
PPB 0.0733145
VDSS 0.615
FU 0.903403
CYP1A2-inh 0.005
CYP1A2-sub 0.059
CYP2c19-inh 0.024
CYP2c19-sub 0.06
CYP2c9-inh 0.016
CYP2c9-sub 0.669
CYP2d6-inh 0.01
CYP2d6-sub 0.161
CYP3a4-inh 0.006
CYP3a4-sub 0.016
CL 2.265
T12 0.895
hERG 0.008
Ames 0.669
ROA 0.416
SkinSen 0.474
Carcinogencity 0.682
EI 0.093
Respiratory 0.477
NR-Aromatase 0.004
Antiviral No
Prediction 0.919566