Chemoinformaics analysis of 2-AMINO-5-(N-ETHYL-CARBOXAMIDO)-PENTANOIC-ACID


Molecular Weight 261.153 nRot 5
Heavy Atom Molecular Weight 243.009 nRig 2
Exact Molecular Weight 260.081 nRing 0
Solubility: LogS -0.982 nHRing 0
Solubility: LogP -3.647 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 34.0563
nHD 4 BPOL 20.5157
QED 0.243
Synth 2.973
Natural Product Likeliness 0.682
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.934
HIA 0.015
CACO-2 -6.316
MDCK 0.00349574
BBB 0.556
PPB 0.0903077
VDSS 0.707
FU 0.926121
CYP1A2-inh 0.007
CYP1A2-sub 0.034
CYP2c19-inh 0.03
CYP2c19-sub 0.063
CYP2c9-inh 0.002
CYP2c9-sub 0.063
CYP2d6-inh 0.029
CYP2d6-sub 0.399
CYP3a4-inh 0.004
CYP3a4-sub 0.021
CL 8.087
T12 0.458
hERG 0.061
Ames 0.088
ROA 0.275
SkinSen 0.408
Carcinogencity 0.116
EI 0.02
Respiratory 0.822
NR-Aromatase 0.005
Antiviral No
Prediction 0.856737