Chemoinformaics analysis of 2,3-DIHYDROXY-3-METHYLPENTANOIC ACID


Molecular Weight 148.158 nRot 3
Heavy Atom Molecular Weight 136.062 nRig 1
Exact Molecular Weight 148.074 nRing 0
Solubility: LogS -6.544 nHRing 0
Solubility: LogP 7.371 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 0.284
Synth 2.067
Natural Product Likeliness 0.945
NR-PPAR-gamma 0.462
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.022
HIA 0.005
CACO-2 -4.664
MDCK 0.0000146
BBB 0.103
PPB 0.9731
VDSS 3.433
FU 0.0194088
CYP1A2-inh 0.516
CYP1A2-sub 0.184
CYP2c19-inh 0.355
CYP2c19-sub 0.053
CYP2c9-inh 0.185
CYP2c9-sub 0.947
CYP2d6-inh 0.039
CYP2d6-sub 0.075
CYP3a4-inh 0.25
CYP3a4-sub 0.037
CL 6.095
T12 0.161
hERG 0.169
Ames 0.005
ROA 0.01
SkinSen 0.966
Carcinogencity 0.052
EI 0.931
Respiratory 0.082
NR-Aromatase 0.387
Antiviral No
Prediction 0.960787