Chemoinformaics analysis of HYDROXYMALONIC ACID


Molecular Weight 120.06 nRot 2
Heavy Atom Molecular Weight 116.028 nRig 2
Exact Molecular Weight 120.006 nRing 0
Solubility: LogS -0.257 nHRing 0
Solubility: LogP -1.68 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 11.6872
nHD 3 BPOL 5.74883
QED 0.288
Synth 2.861
Natural Product Likeliness 0.688
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.023
HIA 0.561
CACO-2 -5.982
MDCK 0.00608576
BBB 0.544
PPB 0.151448
VDSS 0.201
FU 0.756414
CYP1A2-inh 0.011
CYP1A2-sub 0.054
CYP2c19-inh 0.028
CYP2c19-sub 0.052
CYP2c9-inh 0.011
CYP2c9-sub 0.188
CYP2d6-inh 0.011
CYP2d6-sub 0.143
CYP3a4-inh 0.009
CYP3a4-sub 0.023
CL 2.004
T12 0.842
hERG 0.012
Ames 0.026
ROA 0.022
SkinSen 0.622
Carcinogencity 0.006
EI 0.993
Respiratory 0.445
NR-Aromatase 0.004
Antiviral No
Prediction 0.973667