Chemoinformaics analysis of 2,3,4-Trimethylpentanoic acid


Molecular Weight 144.214 nRot 3
Heavy Atom Molecular Weight 128.086 nRig 13
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -5.004 nHRing 0
Solubility: LogP 4.284 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 25.6327
nHD 1 BPOL 16.9193
QED 0.664
Synth 4.395
Natural Product Likeliness 3.017
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0
HIA 0.006
CACO-2 -4.652
MDCK 0.0000161
BBB 0.926
PPB 0.934066
VDSS 1.178
FU 0.0866638
CYP1A2-inh 0.127
CYP1A2-sub 0.638
CYP2c19-inh 0.229
CYP2c19-sub 0.939
CYP2c9-inh 0.315
CYP2c9-sub 0.665
CYP2d6-inh 0.014
CYP2d6-sub 0.663
CYP3a4-inh 0.103
CYP3a4-sub 0.324
CL 11.11
T12 0.075
hERG 0.029
Ames 0.022
ROA 0.078
SkinSen 0.27
Carcinogencity 0.035
EI 0.093
Respiratory 0.937
NR-Aromatase 0.067
Antiviral No
Prediction 0.940148