Chemoinformaics analysis of S-allyl mercaptocysteine


Molecular Weight 193.293 nRot 6
Heavy Atom Molecular Weight 182.205 nRig 2
Exact Molecular Weight 193.023 nRing 0
Solubility: LogS -1.658 nHRing 0
Solubility: LogP -0.315 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 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 3 BPOL 17.3933
QED 0.332
Synth 3.954
Natural Product Likeliness 0.207
NR-PPAR-gamma 0.756
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.014
CACO-2 -5.831
MDCK 0.00000428
BBB 0.12
PPB 0.586148
VDSS 0.324
FU 0.370147
CYP1A2-inh 0.013
CYP1A2-sub 0.11
CYP2c19-inh 0.027
CYP2c19-sub 0.061
CYP2c9-inh 0.022
CYP2c9-sub 0.774
CYP2d6-inh 0.005
CYP2d6-sub 0.318
CYP3a4-inh 0.015
CYP3a4-sub 0.034
CL 5.556
T12 0.899
hERG 0.004
Ames 0.005
ROA 0.046
SkinSen 0.608
Carcinogencity 0.178
EI 0.929
Respiratory 0.518
NR-Aromatase 0.01
Antiviral No
Prediction 0.929473