Chemoinformaics analysis of 3-METHYL-BUTANOIC ACID


Molecular Weight 102.133 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 1
Exact Molecular Weight 102.068 nRing 0
Solubility: LogS -0.606 nHRing 0
Solubility: LogP 1.382 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 1.952
Natural Product Likeliness 0.835
NR-PPAR-gamma 0.037
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.685
MDCK 0.0000982
BBB 0.946
PPB 0.403348
VDSS 0.257
FU 0.646672
CYP1A2-inh 0.03
CYP1A2-sub 0.095
CYP2c19-inh 0.021
CYP2c19-sub 0.472
CYP2c9-inh 0.01
CYP2c9-sub 0.961
CYP2d6-inh 0.011
CYP2d6-sub 0.145
CYP3a4-inh 0.007
CYP3a4-sub 0.078
CL 8.96
T12 0.807
hERG 0.006
Ames 0.009
ROA 0.32
SkinSen 0.292
Carcinogencity 0.076
EI 0.993
Respiratory 0.049
NR-Aromatase 0.004
Antiviral No
Prediction 0.942276