Chemoinformaics analysis of D-ALANYL-GLYCINE


Molecular Weight 182.607 nRot 3
Heavy Atom Molecular Weight 171.519 nRig 2
Exact Molecular Weight 182.046 nRing 0
Solubility: LogS -0.194 nHRing 0
Solubility: LogP -2.766 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 22.4707
nHD 3 BPOL 13.2813
QED 0.453
Synth 2.42
Natural Product Likeliness -0.195
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.041
HIA 0.007
CACO-2 -6.233
MDCK 0.00427491
BBB 0.495
PPB 0.0824457
VDSS 0.284
FU 0.899069
CYP1A2-inh 0.007
CYP1A2-sub 0.034
CYP2c19-inh 0.054
CYP2c19-sub 0.054
CYP2c9-inh 0.037
CYP2c9-sub 0.111
CYP2d6-inh 0.015
CYP2d6-sub 0.184
CYP3a4-inh 0.006
CYP3a4-sub 0.026
CL 2.931
T12 0.774
hERG 0.022
Ames 0.028
ROA 0.024
SkinSen 0.188
Carcinogencity 0.03
EI 0.072
Respiratory 0.139
NR-Aromatase 0.003
Antiviral No
Prediction 0.934807