Chemoinformaics analysis of 3-Methylvaleric acid


Molecular Weight 116.16 nRot 3
Heavy Atom Molecular Weight 104.064 nRig 1
Exact Molecular Weight 116.084 nRing 0
Solubility: LogS -1.052 nHRing 0
Solubility: LogP 1.754 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 1 APOL 19.6255
nHD 1 BPOL 12.9065
QED 0.606
Synth 2.396
Natural Product Likeliness 1.026
NR-PPAR-gamma 0.122
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.584
MDCK 0.0000697
BBB 0.919
PPB 0.454158
VDSS 0.248
FU 0.520623
CYP1A2-inh 0.03
CYP1A2-sub 0.263
CYP2c19-inh 0.02
CYP2c19-sub 0.653
CYP2c9-inh 0.011
CYP2c9-sub 0.946
CYP2d6-inh 0.007
CYP2d6-sub 0.167
CYP3a4-inh 0.007
CYP3a4-sub 0.082
CL 9.222
T12 0.794
hERG 0.006
Ames 0.007
ROA 0.133
SkinSen 0.223
Carcinogencity 0.238
EI 0.993
Respiratory 0.186
NR-Aromatase 0.004
Antiviral No
Prediction 0.950833