Chemoinformaics analysis of 2-METHYLPROPANOIC ACID


Molecular Weight 88.106 nRot 1
Heavy Atom Molecular Weight 80.042 nRig 7
Exact Molecular Weight 88.0524 nRing 0
Solubility: LogS -3.53 nHRing 0
Solubility: LogP 4.603 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 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 13.6183
nHD 1 BPOL 8.89366
QED 0.706
Synth 3.707
Natural Product Likeliness 2.388
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.695
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.474
MDCK 0.0000147
BBB 0.296
PPB 0.9498
VDSS 4.935
FU 0.0309841
CYP1A2-inh 0.201
CYP1A2-sub 0.271
CYP2c19-inh 0.073
CYP2c19-sub 0.354
CYP2c9-inh 0.221
CYP2c9-sub 0.916
CYP2d6-inh 0.01
CYP2d6-sub 0.337
CYP3a4-inh 0.045
CYP3a4-sub 0.248
CL 14.924
T12 0.262
hERG 0.024
Ames 0.004
ROA 0.008
SkinSen 0.348
Carcinogencity 0.544
EI 0.804
Respiratory 0.008
NR-Aromatase 0.004
Antiviral No
Prediction 0.984927