Chemoinformaics analysis of N-(tert-butyl)-2-cyanoacetamide


Molecular Weight 140.186 nRot 1
Heavy Atom Molecular Weight 128.09 nRig 2
Exact Molecular Weight 140.095 nRing 0
Solubility: LogS -1.303 nHRing 0
Solubility: LogP 0.447 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 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 7 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 22.6935
nHD 1 BPOL 14.0465
QED 0.586
Synth 2.504
Natural Product Likeliness -1.718
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.009
CACO-2 -4.525
MDCK 0.0000952
BBB 0.995
PPB 0.438433
VDSS 0.945
FU 0.640745
CYP1A2-inh 0.046
CYP1A2-sub 0.313
CYP2c19-inh 0.028
CYP2c19-sub 0.085
CYP2c9-inh 0.01
CYP2c9-sub 0.167
CYP2d6-inh 0.018
CYP2d6-sub 0.126
CYP3a4-inh 0.019
CYP3a4-sub 0.412
CL 5.12
T12 0.893
hERG 0.007
Ames 0.008
ROA 0.436
SkinSen 0.914
Carcinogencity 0.52
EI 0.987
Respiratory 0.984
NR-Aromatase 0.002
Antiviral No
Prediction 0.951454