Chemoinformaics analysis of methyl-2-butyric acid


Molecular Weight 102.133 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 1
Exact Molecular Weight 102.068 nRing 0
Solubility: LogS -0.35 nHRing 0
Solubility: LogP 1.269 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 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 5 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 16.6219
nHD 1 BPOL 10.9001
QED 0.567
Synth 2.51
Natural Product Likeliness 1.055
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.007
CACO-2 -4.65
MDCK 0.0000995
BBB 0.971
PPB 0.431496
VDSS 0.37
FU 0.523923
CYP1A2-inh 0.026
CYP1A2-sub 0.33
CYP2c19-inh 0.028
CYP2c19-sub 0.278
CYP2c9-inh 0.006
CYP2c9-sub 0.814
CYP2d6-inh 0.013
CYP2d6-sub 0.19
CYP3a4-inh 0.01
CYP3a4-sub 0.069
CL 6.575
T12 0.81
hERG 0.008
Ames 0.006
ROA 0.199
SkinSen 0.179
Carcinogencity 0.047
EI 0.994
Respiratory 0.199
NR-Aromatase 0.003
Antiviral No
Prediction 0.942276