Chemoinformaics analysis of S-allylmercapto-L-cysteine


Molecular Weight 193.293 nRot 6
Heavy Atom Molecular Weight 182.205 nRig 2
Exact Molecular Weight 193.023 nRing 0
Solubility: LogS -2.725 nHRing 0
Solubility: LogP -2.035 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 2 No. of Arom Bond 0
nHA 4 APOL 25.8587
nHD 1 BPOL 14.0913
QED 0.374
Synth 3.651
Natural Product Likeliness 1.543
NR-PPAR-gamma 0.267
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.01
CACO-2 -5.355
MDCK 0.0000102
BBB 0.584
PPB 0.449535
VDSS 0.441
FU 0.355517
CYP1A2-inh 0.02
CYP1A2-sub 0.088
CYP2c19-inh 0.045
CYP2c19-sub 0.062
CYP2c9-inh 0.089
CYP2c9-sub 0.524
CYP2d6-inh 0.029
CYP2d6-sub 0.375
CYP3a4-inh 0.019
CYP3a4-sub 0.072
CL 12.136
T12 0.774
hERG 0.018
Ames 0.256
ROA 0.722
SkinSen 0.747
Carcinogencity 0.275
EI 0.2
Respiratory 0.913
NR-Aromatase 0.027
Antiviral No
Prediction 0.930126