Chemoinformaics analysis of 3,4-Dihydroxy-2-Methylenebutanoic-Acid


Molecular Weight 146.142 nRot 3
Heavy Atom Molecular Weight 136.062 nRig 2
Exact Molecular Weight 146.058 nRing 0
Solubility: LogS 0.19 nHRing 0
Solubility: LogP -1.002 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 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 10 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 4 APOL 19.8959
nHD 2 BPOL 12.6361
QED 0.398
Synth 3.264
Natural Product Likeliness 2.048
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.113
CACO-2 -4.792
MDCK 0.00253852
BBB 0.659
PPB 0.141563
VDSS 0.479
FU 0.778936
CYP1A2-inh 0.051
CYP1A2-sub 0.272
CYP2c19-inh 0.017
CYP2c19-sub 0.36
CYP2c9-inh 0.005
CYP2c9-sub 0.083
CYP2d6-inh 0.004
CYP2d6-sub 0.173
CYP3a4-inh 0.005
CYP3a4-sub 0.17
CL 3.948
T12 0.869
hERG 0.011
Ames 0.243
ROA 0.548
SkinSen 0.326
Carcinogencity 0.033
EI 0.876
Respiratory 0.855
NR-Aromatase 0.129
Antiviral No
Prediction 0.962085