Chemoinformaics analysis of METHYLMERCAPTOACRYLIC-ACID


Molecular Weight 148.158 nRot 4
Heavy Atom Molecular Weight 136.062 nRig 1
Exact Molecular Weight 148.074 nRing 0
Solubility: LogS 0.475 nHRing 0
Solubility: LogP -1.183 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 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 21.2295
nHD 3 BPOL 12.9065
QED 0.506
Synth 3.082
Natural Product Likeliness 1.401
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.004
HIA 0.049
CACO-2 -5.718
MDCK 0.0021874
BBB 0.826
PPB 0.120426
VDSS 0.3
FU 0.759732
CYP1A2-inh 0.005
CYP1A2-sub 0.192
CYP2c19-inh 0.017
CYP2c19-sub 0.058
CYP2c9-inh 0.007
CYP2c9-sub 0.821
CYP2d6-inh 0.005
CYP2d6-sub 0.116
CYP3a4-inh 0.009
CYP3a4-sub 0.036
CL 3.798
T12 0.795
hERG 0.016
Ames 0.014
ROA 0.002
SkinSen 0.151
Carcinogencity 0.022
EI 0.99
Respiratory 0.017
NR-Aromatase 0.004
Antiviral No
Prediction 0.961101