Chemoinformaics analysis of D-ALANYL-D-ALANINE


Molecular Weight 160.173 nRot 3
Heavy Atom Molecular Weight 148.077 nRig 2
Exact Molecular Weight 160.085 nRing 0
Solubility: LogS -0.064 nHRing 0
Solubility: LogP -2.152 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 22.6275
nHD 3 BPOL 13.7745
QED 0.489
Synth 2.64
Natural Product Likeliness -0.146
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.225
HIA 0.01
CACO-2 -6.224
MDCK 0.00627038
BBB 0.766
PPB 0.0658038
VDSS 0.317
FU 0.898514
CYP1A2-inh 0.004
CYP1A2-sub 0.043
CYP2c19-inh 0.05
CYP2c19-sub 0.054
CYP2c9-inh 0.023
CYP2c9-sub 0.091
CYP2d6-inh 0.019
CYP2d6-sub 0.148
CYP3a4-inh 0.006
CYP3a4-sub 0.027
CL 2.95
T12 0.822
hERG 0.011
Ames 0.008
ROA 0.009
SkinSen 0.131
Carcinogencity 0.01
EI 0.079
Respiratory 0.119
NR-Aromatase 0.003
Antiviral No
Prediction 0.922529