Chemoinformaics analysis of BETA-NITROPROPIONIC-ACID


Molecular Weight 119.076 nRot 3
Heavy Atom Molecular Weight 114.036 nRig 2
Exact Molecular Weight 119.022 nRing 0
Solubility: LogS 0.564 nHRing 0
Solubility: LogP -0.307 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 12.652
nHD 1 BPOL 7.05003
QED 0.41
Synth 2.738
Natural Product Likeliness 0.544
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.015
CACO-2 -5.44
MDCK 0.00177134
BBB 0.215
PPB 0.34725
VDSS 0.273
FU 0.681757
CYP1A2-inh 0.01
CYP1A2-sub 0.069
CYP2c19-inh 0.042
CYP2c19-sub 0.056
CYP2c9-inh 0.014
CYP2c9-sub 0.851
CYP2d6-inh 0.014
CYP2d6-sub 0.166
CYP3a4-inh 0.011
CYP3a4-sub 0.024
CL 6.987
T12 0.857
hERG 0.01
Ames 0.801
ROA 0.227
SkinSen 0.526
Carcinogencity 0.099
EI 0.983
Respiratory 0.083
NR-Aromatase 0.004
Antiviral No
Prediction 0.981