Chemoinformaics analysis of S-CARBOXYMETHYLCYSTEINE


Molecular Weight 179.197 nRot 5
Heavy Atom Molecular Weight 170.125 nRig 2
Exact Molecular Weight 179.025 nRing 0
Solubility: LogS -1.173 nHRing 0
Solubility: LogP -3.368 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 21.5591
nHD 3 BPOL 12.6549
QED 0.511
Synth 2.805
Natural Product Likeliness 0.306
NR-PPAR-gamma 0.414
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.026
HIA 0.011
CACO-2 -6.387
MDCK 0.00000499
BBB 0.145
PPB 0.142461
VDSS 0.286
FU 0.777071
CYP1A2-inh 0.005
CYP1A2-sub 0.027
CYP2c19-inh 0.037
CYP2c19-sub 0.046
CYP2c9-inh 0.036
CYP2c9-sub 0.507
CYP2d6-inh 0.031
CYP2d6-sub 0.148
CYP3a4-inh 0.013
CYP3a4-sub 0.008
CL 6.79
T12 0.805
hERG 0.023
Ames 0.016
ROA 0.033
SkinSen 0.255
Carcinogencity 0.235
EI 0.189
Respiratory 0.19
NR-Aromatase 0.005
Antiviral No
Prediction 0.905009