Chemoinformaics analysis of ALPHA-AMINOPIMELIC ACID


Molecular Weight 175.184 nRot 6
Heavy Atom Molecular Weight 162.08 nRig 2
Exact Molecular Weight 175.084 nRing 0
Solubility: LogS -1.348 nHRing 0
Solubility: LogP -3.341 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 24.6663
nHD 3 BPOL 14.2077
QED 0.495
Synth 2.317
Natural Product Likeliness 1.22
NR-PPAR-gamma 0.173
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.035
HIA 0.301
CACO-2 -5.977
MDCK 0.00424811
BBB 0.513
PPB 0.160329
VDSS 0.332
FU 0.758816
CYP1A2-inh 0.006
CYP1A2-sub 0.025
CYP2c19-inh 0.038
CYP2c19-sub 0.044
CYP2c9-inh 0.017
CYP2c9-sub 0.546
CYP2d6-inh 0.041
CYP2d6-sub 0.146
CYP3a4-inh 0.014
CYP3a4-sub 0.006
CL 8.663
T12 0.691
hERG 0.012
Ames 0.021
ROA 0.025
SkinSen 0.138
Carcinogencity 0.076
EI 0.107
Respiratory 0.115
NR-Aromatase 0.007
Antiviral No
Prediction 0.939417