Chemoinformaics analysis of 3-Methyl-2-oxovaleric acid


Molecular Weight 130.143 nRot 3
Heavy Atom Molecular Weight 120.063 nRig 2
Exact Molecular Weight 130.063 nRing 0
Solubility: LogS -0.597 nHRing 0
Solubility: LogP 0.923 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 2 APOL 19.0939
nHD 1 BPOL 11.7681
QED 0.572
Synth 2.752
Natural Product Likeliness 0.681
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.803
MDCK 0.0000583
BBB 0.372
PPB 0.635703
VDSS 0.21
FU 0.415125
CYP1A2-inh 0.064
CYP1A2-sub 0.254
CYP2c19-inh 0.031
CYP2c19-sub 0.065
CYP2c9-inh 0.03
CYP2c9-sub 0.636
CYP2d6-inh 0.022
CYP2d6-sub 0.219
CYP3a4-inh 0.011
CYP3a4-sub 0.208
CL 4.211
T12 0.839
hERG 0.016
Ames 0.015
ROA 0.082
SkinSen 0.228
Carcinogencity 0.023
EI 0.988
Respiratory 0.387
NR-Aromatase 0.004
Antiviral No
Prediction 0.974242