Chemoinformaics analysis of cyanoacetylurea


Molecular Weight 127.103 nRot 1
Heavy Atom Molecular Weight 122.063 nRig 3
Exact Molecular Weight 127.038 nRing 0
Solubility: LogS -0.9 nHRing 0
Solubility: LogP -1.102 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 14.918
nHD 2 BPOL 7.32203
QED 0.477
Synth 2.565
Natural Product Likeliness -1.904
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.677
HIA 0.006
CACO-2 -5.347
MDCK 0.000131609
BBB 0.996
PPB 0.0911299
VDSS 0.563
FU 0.769128
CYP1A2-inh 0.024
CYP1A2-sub 0.61
CYP2c19-inh 0.027
CYP2c19-sub 0.052
CYP2c9-inh 0.011
CYP2c9-sub 0.22
CYP2d6-inh 0.012
CYP2d6-sub 0.102
CYP3a4-inh 0.005
CYP3a4-sub 0.141
CL 4.479
T12 0.854
hERG 0.006
Ames 0.049
ROA 0.023
SkinSen 0.901
Carcinogencity 0.112
EI 0.656
Respiratory 0.975
NR-Aromatase 0.005
Antiviral No
Prediction 0.968667