Chemoinformaics analysis of ALPHA-AMINO-ADIPIC-ACID


Molecular Weight 475.775 nRot 10
Heavy Atom Molecular Weight 430.415 nRig 3
Exact Molecular Weight 475.279 nRing 0
Solubility: LogS -6.164 nHRing 0
Solubility: LogP 5.613 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 83.7177
nHD 1 BPOL 84.4063
QED 0.319
Synth 3.288
Natural Product Likeliness -0.061
NR-PPAR-gamma 0.356
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.979
Pgp-sub 0.027
HIA 0.05
CACO-2 -5.537
MDCK 0.000115898
BBB 0.028
PPB 1.0176
VDSS 1.39
FU 0.0095594
CYP1A2-inh 0.681
CYP1A2-sub 0.912
CYP2c19-inh 0.861
CYP2c19-sub 0.677
CYP2c9-inh 0.897
CYP2c9-sub 0.326
CYP2d6-inh 0.816
CYP2d6-sub 0.669
CYP3a4-inh 0.909
CYP3a4-sub 0.307
CL 2.969
T12 0.874
hERG 0.002
Ames 0.015
ROA 0.021
SkinSen 0.644
Carcinogencity 0.029
EI 0.358
Respiratory 0.223
NR-Aromatase 0.038
Antiviral Yes
Prediction 0.812494