Chemoinformaics analysis of BETA-CYANOALANINE


Molecular Weight 114.104 nRot 2
Heavy Atom Molecular Weight 108.056 nRig 2
Exact Molecular Weight 114.043 nRing 0
Solubility: LogS -0.794 nHRing 0
Solubility: LogP -2.799 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 14.4848
nHD 2 BPOL 6.88724
QED 0.497
Synth 3.243
Natural Product Likeliness 0.472
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.029
HIA 0.169
CACO-2 -5.891
MDCK 0.00361232
BBB 0.548
PPB 0.0896008
VDSS 0.411
FU 0.884946
CYP1A2-inh 0.012
CYP1A2-sub 0.054
CYP2c19-inh 0.028
CYP2c19-sub 0.043
CYP2c9-inh 0.009
CYP2c9-sub 0.215
CYP2d6-inh 0.038
CYP2d6-sub 0.131
CYP3a4-inh 0.015
CYP3a4-sub 0.028
CL 7.265
T12 0.827
hERG 0.011
Ames 0.042
ROA 0.133
SkinSen 0.537
Carcinogencity 0.454
EI 0.303
Respiratory 0.932
NR-Aromatase 0.007
Antiviral No
Prediction 0.949983